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"checkpoints/uncertainty/spt/oxygen/spt_SGN.pth", + "bytes": 2617133 + } + ] +} diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000000000000000000000000000000000000..5f68ad14433646fcc4dcd91102d26d4acc3c76c7 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,49 @@ +cff-version: 1.2.0 +message: "Please cite the accompanying manuscript and identify the checkpoint release used." +type: software +title: "SPT model checkpoints and configurations" +version: "2026-10-24" +date-released: 2026-10-24 +url: "https://huggingface.co/zsysuyang/XAS_SPT" +repository-code: "https://github.com/zsy-suyang/SPT" +authors: + - family-names: Zhong + given-names: Suyang + - family-names: Huang + given-names: Boying + - family-names: Xu + given-names: Pengwei + - family-names: Xu + given-names: Fanjie + - family-names: Zhao + given-names: Yuhao + - family-names: Cheng + given-names: Jun + - family-names: Tang + given-names: Fujie + - family-names: E + given-names: Weinan + - family-names: Tian + given-names: Zhong-Qun +preferred-citation: + type: unpublished + title: "Adaptive Fourier lifting for electronic and geometric descriptor inference from XANES" + authors: + - family-names: Zhong + given-names: Suyang + - family-names: Huang + given-names: Boying + - family-names: Xu + given-names: Pengwei + - family-names: Xu + given-names: Fanjie + - family-names: Zhao + given-names: Yuhao + - family-names: Cheng + given-names: Jun + - family-names: Tang + given-names: Fujie + - family-names: E + given-names: Weinan + - family-names: Tian + given-names: Zhong-Qun diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000000000000000000000000000000000000..29f81d812f3e768fa89638d1f72920dbfd1413a8 --- /dev/null +++ b/LICENSE @@ -0,0 +1,201 @@ + Apache License + Version 2.0, January 2004 + http://www.apache.org/licenses/ + + TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION + + 1. 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We also recommend that a + file or class name and description of purpose be included on the + same "printed page" as the copyright notice for easier + identification within third-party archives. + + Copyright [yyyy] [name of copyright owner] + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. diff --git a/README.md b/README.md index 154df8298fab5ecf322016157858e08cd1bccbe1..0524305772358c55981e8c2ab95cb706d74fc00b 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,129 @@ --- license: apache-2.0 +library_name: pytorch +language: + - en +tags: + - xanes + - spectroscopy + - materials-science + - classification + - regression + - custom-code +datasets: + - zsysuyang/XAS_SPT --- + +
+ +# SPT: model checkpoints + +Checkpoints accompanying **Adaptive Fourier lifting for electronic and geometric descriptor inference from XANES**. + +Suyang Zhong · Boying Huang · Pengwei Xu · Fanjie Xu · Yuhao Zhao · Jun Cheng · Fujie Tang · Weinan E · Zhong-Qun Tian + +[Code](https://github.com/zsy-suyang/SPT) · [Dataset](https://huggingface.co/datasets/zsysuyang/XAS_SPT) · [Weight index](checkpoints/WEIGHT_INDEX.csv) · [Experiment guide](https://github.com/zsy-suyang/SPT/blob/main/docs/reproduce.md) + +
+ +## Overview + +This collection provides the experiment-specific checkpoints and configurations for SPT and the comparison models used in the reported analyses. SPT combines adaptive Fourier lifting with energy-aware graph aggregation to infer electronic and geometric descriptors from XANES. Expert models predict one descriptor, while Joint models share an encoder across the applicable descriptors. + +![SPT framework](images/spt-framework.png) + +The framework connects energy–intensity inputs to descriptor predictions through the adaptive Fourier lifting and graph branches. The diagram is reproduced from the accompanying manuscript. + +### Release + +| Collection | Version | Companion code | +| --- | --- | --- | +| Model checkpoints and configurations | `2026-10-24` | SPT `0.1.0` | +| Data and reference results | [`2026-10-24`](https://huggingface.co/datasets/zsysuyang/XAS_SPT/tree/2026-10-24) | SPT `0.1.0` | + +## Descriptor tasks + +The computed-spectrum benchmark comprises all 12 descriptor tasks below: eight classification tasks and four regression tasks. Expert SPT has the highest test-set point estimates among the ten compared models across these 12 tasks, using weighted F1 for classification and R² for regression. The [dataset collection](https://huggingface.co/datasets/zsysuyang/XAS_SPT) provides the reference predictions and numerical summaries. + +| Absorbing sites | Classification | Regression | +| --- | --- | --- | +| Non-oxygen | OS, CN, OCN, CN2, SGN | NNRS, MOOD | +| Oxygen | CN, CN2, SGN | NNRS, NNOSM | + +OS denotes oxidation state, CN first-shell coordination number, OCN oxygen coordination number, CN2 second-order graph coordination, and SGN space-group number. NNRS describes first-shell bond-length dispersion, MOOD the minimum nonzero oxygen–oxygen distance, and NNOSM the mean oxidation state of neighbouring atoms. Full definitions and data fields are given in the [dataset card](https://huggingface.co/datasets/zsysuyang/XAS_SPT). + +## Select a checkpoint + +The [weight index](checkpoints/WEIGHT_INDEX.csv) maps each experiment and descriptor to its model ID, checkpoint and configuration. Use the designated checkpoint for the intended experiment. The [registry](configs/registry.json) resolves registered model IDs; [application settings](configs/applications.json), [experiment settings](configs/experiments.json) and [transfer configurations](configs/transfer/) select the models for each application or numerical experiment. + +| Directory | Use | +| --- | --- | +| `checkpoints/benchmark/` | Computed-spectrum benchmark | +| `checkpoints/ablations/` | Module and fixed-transform comparisons | +| `checkpoints/applications/` | Measured and computed application cohorts | +| `checkpoints/robustness/` | Gaussian-noise comparisons | +| `checkpoints/interpretability/` | Spectral-band and energy-window interventions | +| `checkpoints/uncertainty/` | Uncertainty analyses | +| `checkpoints/runtime/` | Runtime measurements | +| `checkpoints/transfer/` | Source and target-domain transfer models | + +The collection contains 415 indexed checkpoint files: 343 PyTorch `.pth` files and 72 serialized `.joblib` estimators. [ASSET_MANIFEST.json](ASSET_MANIFEST.json) lists paths and file sizes. Configuration snapshots are included in `configs/`; they retain the preprocessing, class maps, architecture settings and experiment associations used by the corresponding checkpoints. These models run through the SPT package, not the Transformers `AutoModel` interface or a hosted inference endpoint. + +## Inputs and outputs + +Prepared prediction inputs contain 256 energy–intensity pairs and an absorbing-element symbol. Energy is supplied in eV. The selected configuration defines energy scaling, intensity normalization and descriptor encoding. + +Classification outputs are physical class labels and class scores. Regression outputs follow the descriptor units in the associated configuration. The model outputs are electronic and geometric descriptors of the absorbing environment, not a reconstructed atomic structure. + +## Run an application + +Use this collection with SPT code version 0.1.0 and the corresponding [XAS_SPT data collection](https://huggingface.co/datasets/zsysuyang/XAS_SPT). Follow the code repository's [installation guide](https://github.com/zsy-suyang/SPT#installation), then download both releases: + +```bash +git clone https://github.com/zsy-suyang/SPT.git +cd SPT +python -m pip install -e . +python -m pip install -U huggingface_hub + +hf download zsysuyang/XAS_SPT --repo-type model \ + --revision 2026-10-24 --local-dir ../spt-models +hf download zsysuyang/XAS_SPT --repo-type dataset \ + --revision 2026-10-24 --local-dir ../spt-data +``` + +Merge `spt-models/checkpoints/` into the code checkout's `checkpoints/`, and retain the matching `configs/`. Merge `datasets/`, `data/`, `reference_predictions/` and `reference_results/` from `spt-data` into the checkout. Keep the code README and licence at its root. The [release guide](https://github.com/zsy-suyang/SPT/blob/main/docs/releases.md) describes the assembled layout. From the assembled checkout, run: + +```bash +spt verify-assets --all-assets +spt application --cohort ni_fe_activation \ + --tasks OS CN OCN NNRS MOOD \ + --output outputs/ni_fe_activation.csv +``` + +The command selects the five designated Ni–Fe checkpoints and applies CPU float32 inference with four PyTorch threads. The resulting CSV contains predictions and class scores; its companion metadata records the models and execution settings. Use a new output filename for each run. + +The [numerical-experiment guide](https://github.com/zsy-suyang/SPT/blob/main/docs/reproduce.md) provides commands for the computed benchmark, Gaussian noise, interventions and uncertainty analyses. Those reference runs use their documented device and arithmetic settings. [Transfer commands](https://github.com/zsy-suyang/SPT/blob/main/docs/transfer.md) are documented separately. + +## Evaluation and training + +The data collection includes per-spectrum reference predictions and numerical summaries. Use the public experiment commands with their fixed partitions to evaluate the supplied models. Supported neural-model training configurations can also be used with `spt train`; tree-model evaluation uses the benchmark command and supplied estimators. Configuration and training-partition mappings are in the weight index and the code repository's [checkpoint guide](https://github.com/zsy-suyang/SPT/blob/main/docs/checkpoints.md). + +## Licence + +The repository retains its Apache 2.0 licence for author-provided material; see [LICENSE](LICENSE). Third-party components retain their respective terms, as documented in the code repository's [third-party notices](https://github.com/zsy-suyang/SPT/blob/main/THIRD_PARTY_NOTICES.md). Load serialized checkpoints and estimators only from trusted sources. + +## Citation and contact + +Please cite the accompanying manuscript and identify the checkpoint release used. [CITATION.cff](CITATION.cff) contains the author information and manuscript title. + +```bibtex +@misc{spt_models_2026, + author = {Zhong, Suyang and Huang, Boying and Xu, Pengwei and Xu, Fanjie and Zhao, Yuhao and Cheng, Jun and Tang, Fujie and E, Weinan and Tian, Zhong-Qun}, + title = {SPT model checkpoints and configurations}, + year = {2026}, + version = {2026-10-24}, + url = {https://huggingface.co/zsysuyang/XAS_SPT} +} +``` + +For usage questions, open a [GitHub issue](https://github.com/zsy-suyang/SPT/issues) or a discussion in this repository. diff --git a/checkpoints/WEIGHT_INDEX.csv b/checkpoints/WEIGHT_INDEX.csv new file mode 100644 index 0000000000000000000000000000000000000000..1f729179a9303add0313b17cb5f811e96b4c922b --- /dev/null +++ b/checkpoints/WEIGHT_INDEX.csv @@ -0,0 +1,416 @@ +experiment,purpose,descriptor,site,model_id,path,configuration,application_model_group,training_configuration,training_partition +ablation,Module ablation: bare,CN,metal,ablation-bare-metal-CN,checkpoints/ablations/modules/bare/non_oxygen/SPT_CN.pth,configs/models/ablation-bare-metal-CN.yaml,,, +ablation,Module ablation: bare,CN2,metal,ablation-bare-metal-CN2,checkpoints/ablations/modules/bare/non_oxygen/SPT_CN2.pth,configs/models/ablation-bare-metal-CN2.yaml,,, +ablation,Module ablation: bare,MOOD,metal,ablation-bare-metal-MOOD,checkpoints/ablations/modules/bare/non_oxygen/SPT_MOOD.pth,configs/models/ablation-bare-metal-MOOD.yaml,,, +ablation,Module ablation: bare,NNRS,metal,ablation-bare-metal-NNRS,checkpoints/ablations/modules/bare/non_oxygen/SPT_NNRS.pth,configs/models/ablation-bare-metal-NNRS.yaml,,, +ablation,Module ablation: bare,OCN,metal,ablation-bare-metal-OCN,checkpoints/ablations/modules/bare/non_oxygen/SPT_OCN.pth,configs/models/ablation-bare-metal-OCN.yaml,,, +ablation,Module ablation: bare,OS,metal,ablation-bare-metal-OS,checkpoints/ablations/modules/bare/non_oxygen/SPT_OS.pth,configs/models/ablation-bare-metal-OS.yaml,,, +ablation,Module ablation: bare,SGN,metal,ablation-bare-metal-PSGO,checkpoints/ablations/modules/bare/non_oxygen/SPT_SGN.pth,configs/models/ablation-bare-metal-PSGO.yaml,,, +ablation,Module ablation: bare,CN,oxygen,ablation-bare-oxygen-CN,checkpoints/ablations/modules/bare/oxygen/SPT_CN.pth,configs/models/ablation-bare-oxygen-CN.yaml,,, +ablation,Module ablation: bare,CN2,oxygen,ablation-bare-oxygen-CN2,checkpoints/ablations/modules/bare/oxygen/SPT_CN2.pth,configs/models/ablation-bare-oxygen-CN2.yaml,,, +ablation,Module ablation: bare,NNOSM,oxygen,ablation-bare-oxygen-NNOSM,checkpoints/ablations/modules/bare/oxygen/SPT_NNOSM.pth,configs/models/ablation-bare-oxygen-NNOSM.yaml,,, +ablation,Module ablation: bare,NNRS,oxygen,ablation-bare-oxygen-NNRS,checkpoints/ablations/modules/bare/oxygen/SPT_NNRS.pth,configs/models/ablation-bare-oxygen-NNRS.yaml,,, +ablation,Module ablation: bare,SGN,oxygen,ablation-bare-oxygen-PSGO,checkpoints/ablations/modules/bare/oxygen/SPT_SGN.pth,configs/models/ablation-bare-oxygen-PSGO.yaml,,, +ablation,Module ablation: graph_only,CN,metal,ablation-graph_only-metal-CN,checkpoints/ablations/modules/graph_only/non_oxygen/SPT_CN.pth,configs/models/ablation-graph_only-metal-CN.yaml,,, +ablation,Module ablation: graph_only,CN2,metal,ablation-graph_only-metal-CN2,checkpoints/ablations/modules/graph_only/non_oxygen/SPT_CN2.pth,configs/models/ablation-graph_only-metal-CN2.yaml,,, +ablation,Module ablation: graph_only,MOOD,metal,ablation-graph_only-metal-MOOD,checkpoints/ablations/modules/graph_only/non_oxygen/SPT_MOOD.pth,configs/models/ablation-graph_only-metal-MOOD.yaml,,, +ablation,Module ablation: graph_only,NNRS,metal,ablation-graph_only-metal-NNRS,checkpoints/ablations/modules/graph_only/non_oxygen/SPT_NNRS.pth,configs/models/ablation-graph_only-metal-NNRS.yaml,,, +ablation,Module ablation: graph_only,OCN,metal,ablation-graph_only-metal-OCN,checkpoints/ablations/modules/graph_only/non_oxygen/SPT_OCN.pth,configs/models/ablation-graph_only-metal-OCN.yaml,,, +ablation,Module ablation: graph_only,OS,metal,ablation-graph_only-metal-OS,checkpoints/ablations/modules/graph_only/non_oxygen/SPT_OS.pth,configs/models/ablation-graph_only-metal-OS.yaml,,, +ablation,Module ablation: graph_only,SGN,metal,ablation-graph_only-metal-PSGO,checkpoints/ablations/modules/graph_only/non_oxygen/SPT_SGN.pth,configs/models/ablation-graph_only-metal-PSGO.yaml,,, +ablation,Module ablation: graph_only,CN,oxygen,ablation-graph_only-oxygen-CN,checkpoints/ablations/modules/graph_only/oxygen/SPT_CN.pth,configs/models/ablation-graph_only-oxygen-CN.yaml,,, +ablation,Module ablation: graph_only,CN2,oxygen,ablation-graph_only-oxygen-CN2,checkpoints/ablations/modules/graph_only/oxygen/SPT_CN2.pth,configs/models/ablation-graph_only-oxygen-CN2.yaml,,, +ablation,Module ablation: graph_only,NNOSM,oxygen,ablation-graph_only-oxygen-NNOSM,checkpoints/ablations/modules/graph_only/oxygen/SPT_NNOSM.pth,configs/models/ablation-graph_only-oxygen-NNOSM.yaml,,, +ablation,Module ablation: graph_only,NNRS,oxygen,ablation-graph_only-oxygen-NNRS,checkpoints/ablations/modules/graph_only/oxygen/SPT_NNRS.pth,configs/models/ablation-graph_only-oxygen-NNRS.yaml,,, +ablation,Module ablation: graph_only,SGN,oxygen,ablation-graph_only-oxygen-PSGO,checkpoints/ablations/modules/graph_only/oxygen/SPT_SGN.pth,configs/models/ablation-graph_only-oxygen-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: dct,CN,metal,transform-dct-metal-CN,checkpoints/ablations/transform/dct/non_oxygen/SPT_CN.pth,configs/models/transform-dct-metal-CN.yaml,,, +transform,Fixed spectral-transform comparison: dct,CN2,metal,transform-dct-metal-CN2,checkpoints/ablations/transform/dct/non_oxygen/SPT_CN2.pth,configs/models/transform-dct-metal-CN2.yaml,,, +transform,Fixed spectral-transform comparison: dct,MOOD,metal,transform-dct-metal-MOOD,checkpoints/ablations/transform/dct/non_oxygen/SPT_MOOD.pth,configs/models/transform-dct-metal-MOOD.yaml,,, +transform,Fixed spectral-transform comparison: dct,NNRS,metal,transform-dct-metal-NNRS,checkpoints/ablations/transform/dct/non_oxygen/SPT_NNRS.pth,configs/models/transform-dct-metal-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: dct,OCN,metal,transform-dct-metal-OCN,checkpoints/ablations/transform/dct/non_oxygen/SPT_OCN.pth,configs/models/transform-dct-metal-OCN.yaml,,, +transform,Fixed spectral-transform comparison: dct,OS,metal,transform-dct-metal-OS,checkpoints/ablations/transform/dct/non_oxygen/SPT_OS.pth,configs/models/transform-dct-metal-OS.yaml,,, +transform,Fixed spectral-transform comparison: dct,SGN,metal,transform-dct-metal-PSGO,checkpoints/ablations/transform/dct/non_oxygen/SPT_SGN.pth,configs/models/transform-dct-metal-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: dct,CN,oxygen,transform-dct-oxygen-CN,checkpoints/ablations/transform/dct/oxygen/SPT_CN.pth,configs/models/transform-dct-oxygen-CN.yaml,,, +transform,Fixed spectral-transform comparison: dct,CN2,oxygen,transform-dct-oxygen-CN2,checkpoints/ablations/transform/dct/oxygen/SPT_CN2.pth,configs/models/transform-dct-oxygen-CN2.yaml,,, +transform,Fixed spectral-transform comparison: dct,NNOSM,oxygen,transform-dct-oxygen-NNOSM,checkpoints/ablations/transform/dct/oxygen/SPT_NNOSM.pth,configs/models/transform-dct-oxygen-NNOSM.yaml,,, +transform,Fixed spectral-transform comparison: dct,NNRS,oxygen,transform-dct-oxygen-NNRS,checkpoints/ablations/transform/dct/oxygen/SPT_NNRS.pth,configs/models/transform-dct-oxygen-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: dct,SGN,oxygen,transform-dct-oxygen-PSGO,checkpoints/ablations/transform/dct/oxygen/SPT_SGN.pth,configs/models/transform-dct-oxygen-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: fft,CN,metal,transform-fft-metal-CN,checkpoints/ablations/transform/fft/non_oxygen/SPT_CN.pth,configs/models/transform-fft-metal-CN.yaml,,, +transform,Fixed spectral-transform comparison: fft,CN2,metal,transform-fft-metal-CN2,checkpoints/ablations/transform/fft/non_oxygen/SPT_CN2.pth,configs/models/transform-fft-metal-CN2.yaml,,, +transform,Fixed spectral-transform comparison: fft,MOOD,metal,transform-fft-metal-MOOD,checkpoints/ablations/transform/fft/non_oxygen/SPT_MOOD.pth,configs/models/transform-fft-metal-MOOD.yaml,,, +transform,Fixed spectral-transform comparison: fft,NNRS,metal,transform-fft-metal-NNRS,checkpoints/ablations/transform/fft/non_oxygen/SPT_NNRS.pth,configs/models/transform-fft-metal-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: fft,OCN,metal,transform-fft-metal-OCN,checkpoints/ablations/transform/fft/non_oxygen/SPT_OCN.pth,configs/models/transform-fft-metal-OCN.yaml,,, +transform,Fixed spectral-transform comparison: fft,OS,metal,transform-fft-metal-OS,checkpoints/ablations/transform/fft/non_oxygen/SPT_OS.pth,configs/models/transform-fft-metal-OS.yaml,,, +transform,Fixed spectral-transform comparison: fft,SGN,metal,transform-fft-metal-PSGO,checkpoints/ablations/transform/fft/non_oxygen/SPT_SGN.pth,configs/models/transform-fft-metal-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: fft,CN,oxygen,transform-fft-oxygen-CN,checkpoints/ablations/transform/fft/oxygen/SPT_CN.pth,configs/models/transform-fft-oxygen-CN.yaml,,, +transform,Fixed spectral-transform comparison: fft,CN2,oxygen,transform-fft-oxygen-CN2,checkpoints/ablations/transform/fft/oxygen/SPT_CN2.pth,configs/models/transform-fft-oxygen-CN2.yaml,,, +transform,Fixed spectral-transform comparison: fft,NNOSM,oxygen,transform-fft-oxygen-NNOSM,checkpoints/ablations/transform/fft/oxygen/SPT_NNOSM.pth,configs/models/transform-fft-oxygen-NNOSM.yaml,,, +transform,Fixed spectral-transform comparison: fft,NNRS,oxygen,transform-fft-oxygen-NNRS,checkpoints/ablations/transform/fft/oxygen/SPT_NNRS.pth,configs/models/transform-fft-oxygen-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: fft,SGN,oxygen,transform-fft-oxygen-PSGO,checkpoints/ablations/transform/fft/oxygen/SPT_SGN.pth,configs/models/transform-fft-oxygen-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: haar,CN,metal,transform-haar-metal-CN,checkpoints/ablations/transform/haar/non_oxygen/SPT_CN.pth,configs/models/transform-haar-metal-CN.yaml,,, +transform,Fixed spectral-transform comparison: haar,CN2,metal,transform-haar-metal-CN2,checkpoints/ablations/transform/haar/non_oxygen/SPT_CN2.pth,configs/models/transform-haar-metal-CN2.yaml,,, +transform,Fixed spectral-transform comparison: haar,MOOD,metal,transform-haar-metal-MOOD,checkpoints/ablations/transform/haar/non_oxygen/SPT_MOOD.pth,configs/models/transform-haar-metal-MOOD.yaml,,, +transform,Fixed spectral-transform comparison: haar,NNRS,metal,transform-haar-metal-NNRS,checkpoints/ablations/transform/haar/non_oxygen/SPT_NNRS.pth,configs/models/transform-haar-metal-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: haar,OCN,metal,transform-haar-metal-OCN,checkpoints/ablations/transform/haar/non_oxygen/SPT_OCN.pth,configs/models/transform-haar-metal-OCN.yaml,,, +transform,Fixed spectral-transform comparison: haar,OS,metal,transform-haar-metal-OS,checkpoints/ablations/transform/haar/non_oxygen/SPT_OS.pth,configs/models/transform-haar-metal-OS.yaml,,, +transform,Fixed spectral-transform comparison: haar,SGN,metal,transform-haar-metal-PSGO,checkpoints/ablations/transform/haar/non_oxygen/SPT_SGN.pth,configs/models/transform-haar-metal-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: haar,CN,oxygen,transform-haar-oxygen-CN,checkpoints/ablations/transform/haar/oxygen/SPT_CN.pth,configs/models/transform-haar-oxygen-CN.yaml,,, +transform,Fixed spectral-transform comparison: haar,CN2,oxygen,transform-haar-oxygen-CN2,checkpoints/ablations/transform/haar/oxygen/SPT_CN2.pth,configs/models/transform-haar-oxygen-CN2.yaml,,, +transform,Fixed spectral-transform comparison: haar,NNOSM,oxygen,transform-haar-oxygen-NNOSM,checkpoints/ablations/transform/haar/oxygen/SPT_NNOSM.pth,configs/models/transform-haar-oxygen-NNOSM.yaml,,, +transform,Fixed spectral-transform comparison: haar,NNRS,oxygen,transform-haar-oxygen-NNRS,checkpoints/ablations/transform/haar/oxygen/SPT_NNRS.pth,configs/models/transform-haar-oxygen-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: haar,SGN,oxygen,transform-haar-oxygen-PSGO,checkpoints/ablations/transform/haar/oxygen/SPT_SGN.pth,configs/models/transform-haar-oxygen-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: stft,CN,metal,transform-stft-metal-CN,checkpoints/ablations/transform/stft/non_oxygen/SPT_CN.pth,configs/models/transform-stft-metal-CN.yaml,,, +transform,Fixed spectral-transform comparison: stft,CN2,metal,transform-stft-metal-CN2,checkpoints/ablations/transform/stft/non_oxygen/SPT_CN2.pth,configs/models/transform-stft-metal-CN2.yaml,,, +transform,Fixed spectral-transform comparison: stft,MOOD,metal,transform-stft-metal-MOOD,checkpoints/ablations/transform/stft/non_oxygen/SPT_MOOD.pth,configs/models/transform-stft-metal-MOOD.yaml,,, +transform,Fixed spectral-transform comparison: stft,NNRS,metal,transform-stft-metal-NNRS,checkpoints/ablations/transform/stft/non_oxygen/SPT_NNRS.pth,configs/models/transform-stft-metal-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: stft,OCN,metal,transform-stft-metal-OCN,checkpoints/ablations/transform/stft/non_oxygen/SPT_OCN.pth,configs/models/transform-stft-metal-OCN.yaml,,, +transform,Fixed spectral-transform comparison: stft,OS,metal,transform-stft-metal-OS,checkpoints/ablations/transform/stft/non_oxygen/SPT_OS.pth,configs/models/transform-stft-metal-OS.yaml,,, +transform,Fixed spectral-transform comparison: stft,SGN,metal,transform-stft-metal-PSGO,checkpoints/ablations/transform/stft/non_oxygen/SPT_SGN.pth,configs/models/transform-stft-metal-PSGO.yaml,,, +transform,Fixed spectral-transform comparison: stft,CN,oxygen,transform-stft-oxygen-CN,checkpoints/ablations/transform/stft/oxygen/SPT_CN.pth,configs/models/transform-stft-oxygen-CN.yaml,,, +transform,Fixed spectral-transform comparison: stft,CN2,oxygen,transform-stft-oxygen-CN2,checkpoints/ablations/transform/stft/oxygen/SPT_CN2.pth,configs/models/transform-stft-oxygen-CN2.yaml,,, +transform,Fixed spectral-transform comparison: stft,NNOSM,oxygen,transform-stft-oxygen-NNOSM,checkpoints/ablations/transform/stft/oxygen/SPT_NNOSM.pth,configs/models/transform-stft-oxygen-NNOSM.yaml,,, +transform,Fixed spectral-transform comparison: stft,NNRS,oxygen,transform-stft-oxygen-NNRS,checkpoints/ablations/transform/stft/oxygen/SPT_NNRS.pth,configs/models/transform-stft-oxygen-NNRS.yaml,,, +transform,Fixed spectral-transform comparison: stft,SGN,oxygen,transform-stft-oxygen-PSGO,checkpoints/ablations/transform/stft/oxygen/SPT_SGN.pth,configs/models/transform-stft-oxygen-PSGO.yaml,,, +co_lisa_compounds,Measured application: co_lisa_compounds,CN,metal,app-co_lisa_compounds-CN,checkpoints/applications/co_lisa_compounds/SPT_co_lisa_compounds_CN.pth,configs/experiments/app-co_lisa_compounds-CN.yaml,non_oxygen-CN-01,configs/models/expert-metal-CN.yaml,data/splits/final/metal.json +co_lisa_compounds,Measured application: co_lisa_compounds,CN2,metal,app-co_lisa_compounds-CN2,checkpoints/applications/co_lisa_compounds/SPT_co_lisa_compounds_CN2.pth,configs/experiments/app-co_lisa_compounds-CN2.yaml,non_oxygen-CN2-01,configs/models/expert-metal-CN2.yaml,data/splits/final/metal.json +co_lisa_compounds,Measured application: co_lisa_compounds,MOOD,metal,app-co_lisa_compounds-MOOD,checkpoints/applications/co_lisa_compounds/SPT_co_lisa_compounds_MOOD.pth,configs/experiments/app-co_lisa_compounds-MOOD.yaml,non_oxygen-MOOD-01,configs/models/expert-metal-MOOD.yaml,data/splits/final/metal.json +co_lisa_compounds,Measured application: co_lisa_compounds,NNRS,metal,app-co_lisa_compounds-NNRS,checkpoints/applications/co_lisa_compounds/SPT_co_lisa_compounds_NNRS.pth,configs/experiments/app-co_lisa_compounds-NNRS.yaml,non_oxygen-NNRS-01,configs/models/expert-metal-NNRS.yaml,data/splits/final/metal.json +co_lisa_compounds,Measured application: co_lisa_compounds,OCN,metal,app-co_lisa_compounds-OCN,checkpoints/applications/co_lisa_compounds/SPT_co_lisa_compounds_OCN.pth,configs/experiments/app-co_lisa_compounds-OCN.yaml,non_oxygen-OCN-02,configs/models/application-metal-OCN.yaml,data/splits/final/metal.json +co_lisa_compounds,Measured application: co_lisa_compounds,OS,metal,app-co_lisa_compounds-OS,checkpoints/applications/co_lisa_compounds/SPT_co_lisa_compounds_OS.pth,configs/experiments/app-co_lisa_compounds-OS.yaml,non_oxygen-OS-02,configs/models/application-metal-OS.yaml,data/splits/final/metal.json +co_lisa_compounds,Measured application: co_lisa_compounds,SGN,metal,app-co_lisa_compounds-PSGO,checkpoints/applications/co_lisa_compounds/SPT_co_lisa_compounds_SGN.pth,configs/experiments/app-co_lisa_compounds-PSGO.yaml,non_oxygen-SGN-01,configs/models/expert-metal-PSGO.yaml,data/splits/final/metal.json +fe_charging,Measured application: fe_charging,CN,metal,app-fe_charging-CN,checkpoints/applications/fe_charging/SPT_fe_charging_CN.pth,configs/experiments/app-fe_charging-CN.yaml,non_oxygen-CN-01,configs/models/expert-metal-CN.yaml,data/splits/final/metal.json +fe_charging,Measured application: fe_charging,CN2,metal,app-fe_charging-CN2,checkpoints/applications/fe_charging/SPT_fe_charging_CN2.pth,configs/experiments/app-fe_charging-CN2.yaml,non_oxygen-CN2-01,configs/models/expert-metal-CN2.yaml,data/splits/final/metal.json +fe_charging,Measured application: fe_charging,MOOD,metal,app-fe_charging-MOOD,checkpoints/applications/fe_charging/SPT_fe_charging_MOOD.pth,configs/experiments/app-fe_charging-MOOD.yaml,non_oxygen-MOOD-01,configs/models/expert-metal-MOOD.yaml,data/splits/final/metal.json +fe_charging,Measured application: fe_charging,NNRS,metal,app-fe_charging-NNRS,checkpoints/applications/fe_charging/SPT_fe_charging_NNRS.pth,configs/experiments/app-fe_charging-NNRS.yaml,non_oxygen-NNRS-01,configs/models/expert-metal-NNRS.yaml,data/splits/final/metal.json +fe_charging,Measured application: fe_charging,OCN,metal,app-fe_charging-OCN,checkpoints/applications/fe_charging/SPT_fe_charging_OCN.pth,configs/experiments/app-fe_charging-OCN.yaml,non_oxygen-OCN-02,configs/models/application-metal-OCN.yaml,data/splits/final/metal.json +fe_charging,Measured application: fe_charging,OS,metal,app-fe_charging-OS,checkpoints/applications/fe_charging/SPT_fe_charging_OS.pth,configs/experiments/app-fe_charging-OS.yaml,non_oxygen-OS-02,configs/models/application-metal-OS.yaml,data/splits/final/metal.json +fe_charging,Measured application: fe_charging,SGN,metal,app-fe_charging-PSGO,checkpoints/applications/fe_charging/SPT_fe_charging_SGN.pth,configs/experiments/app-fe_charging-PSGO.yaml,non_oxygen-SGN-01,configs/models/expert-metal-PSGO.yaml,data/splits/final/metal.json +lco_computed_co_sites,Computed application: lco_computed_co_sites,CN,metal,app-lco_computed_co_sites-CN,checkpoints/applications/lco_computed_co_sites/SPT_lco_computed_co_sites_CN.pth,configs/experiments/app-lco_computed_co_sites-CN.yaml,non_oxygen-CN-01,configs/models/expert-metal-CN.yaml,data/splits/final/metal.json +lco_computed_co_sites,Computed application: lco_computed_co_sites,CN2,metal,app-lco_computed_co_sites-CN2,checkpoints/applications/lco_computed_co_sites/SPT_lco_computed_co_sites_CN2.pth,configs/experiments/app-lco_computed_co_sites-CN2.yaml,non_oxygen-CN2-01,configs/models/expert-metal-CN2.yaml,data/splits/final/metal.json +lco_computed_co_sites,Computed application: lco_computed_co_sites,MOOD,metal,app-lco_computed_co_sites-MOOD,checkpoints/applications/lco_computed_co_sites/SPT_lco_computed_co_sites_MOOD.pth,configs/experiments/app-lco_computed_co_sites-MOOD.yaml,non_oxygen-MOOD-01,configs/models/expert-metal-MOOD.yaml,data/splits/final/metal.json +lco_computed_co_sites,Computed application: lco_computed_co_sites,NNRS,metal,app-lco_computed_co_sites-NNRS,checkpoints/applications/lco_computed_co_sites/SPT_lco_computed_co_sites_NNRS.pth,configs/experiments/app-lco_computed_co_sites-NNRS.yaml,non_oxygen-NNRS-01,configs/models/expert-metal-NNRS.yaml,data/splits/final/metal.json +lco_computed_co_sites,Computed application: lco_computed_co_sites,OCN,metal,app-lco_computed_co_sites-OCN,checkpoints/applications/lco_computed_co_sites/SPT_lco_computed_co_sites_OCN.pth,configs/experiments/app-lco_computed_co_sites-OCN.yaml,non_oxygen-OCN-02,configs/models/application-metal-OCN.yaml,data/splits/final/metal.json +lco_computed_co_sites,Computed application: lco_computed_co_sites,OS,metal,app-lco_computed_co_sites-OS,checkpoints/applications/lco_computed_co_sites/SPT_lco_computed_co_sites_OS.pth,configs/experiments/app-lco_computed_co_sites-OS.yaml,non_oxygen-OS-01,configs/models/expert-metal-OS.yaml,data/splits/final/metal.json +lco_computed_co_sites,Computed application: lco_computed_co_sites,SGN,metal,app-lco_computed_co_sites-PSGO,checkpoints/applications/lco_computed_co_sites/SPT_lco_computed_co_sites_SGN.pth,configs/experiments/app-lco_computed_co_sites-PSGO.yaml,non_oxygen-SGN-01,configs/models/expert-metal-PSGO.yaml,data/splits/final/metal.json +lco_measured_charging,Measured application: lco_measured_charging,OS,metal,app-lco_measured_charging-OS,checkpoints/applications/lco_measured_charging/SPT_lco_measured_charging_OS.pth,configs/experiments/app-lco_measured_charging-OS.yaml,non_oxygen-OS-01,configs/models/expert-metal-OS.yaml,data/splits/final/metal.json +ni_fe_activation,Measured application: ni_fe_activation,CN,metal,app-ni_fe_activation-CN,checkpoints/applications/ni_fe_activation/SPT_ni_fe_activation_CN.pth,configs/experiments/app-ni_fe_activation-CN.yaml,non_oxygen-CN-01,configs/models/expert-metal-CN.yaml,data/splits/final/metal.json +ni_fe_activation,Measured application: ni_fe_activation,MOOD,metal,app-ni_fe_activation-MOOD,checkpoints/applications/ni_fe_activation/SPT_ni_fe_activation_MOOD.pth,configs/experiments/app-ni_fe_activation-MOOD.yaml,non_oxygen-MOOD-01,configs/models/expert-metal-MOOD.yaml,data/splits/final/metal.json +ni_fe_activation,Measured application: ni_fe_activation,NNRS,metal,app-ni_fe_activation-NNRS,checkpoints/applications/ni_fe_activation/SPT_ni_fe_activation_NNRS.pth,configs/experiments/app-ni_fe_activation-NNRS.yaml,non_oxygen-NNRS-01,configs/models/expert-metal-NNRS.yaml,data/splits/final/metal.json +ni_fe_activation,Measured application: ni_fe_activation,OCN,metal,app-ni_fe_activation-OCN,checkpoints/applications/ni_fe_activation/SPT_ni_fe_activation_OCN.pth,configs/experiments/app-ni_fe_activation-OCN.yaml,non_oxygen-OCN-01,configs/models/expert-metal-OCN.yaml,data/splits/final/metal.json +ni_fe_activation,Measured application: ni_fe_activation,OS,metal,app-ni_fe_activation-OS,checkpoints/applications/ni_fe_activation/SPT_ni_fe_activation_OS.pth,configs/experiments/app-ni_fe_activation-OS.yaml,non_oxygen-OS-01,configs/models/expert-metal-OS.yaml,data/splits/final/metal.json +ni_first_sodiation,Measured application: ni_first_sodiation,CN,metal,app-ni_first_sodiation-CN,checkpoints/applications/ni_first_sodiation/SPT_ni_first_sodiation_CN.pth,configs/experiments/app-ni_first_sodiation-CN.yaml,non_oxygen-CN-01,configs/models/expert-metal-CN.yaml,data/splits/final/metal.json +ni_first_sodiation,Measured application: ni_first_sodiation,MOOD,metal,app-ni_first_sodiation-MOOD,checkpoints/applications/ni_first_sodiation/SPT_ni_first_sodiation_MOOD.pth,configs/experiments/app-ni_first_sodiation-MOOD.yaml,non_oxygen-MOOD-01,configs/models/expert-metal-MOOD.yaml,data/splits/final/metal.json +ni_first_sodiation,Measured application: ni_first_sodiation,NNRS,metal,app-ni_first_sodiation-NNRS,checkpoints/applications/ni_first_sodiation/SPT_ni_first_sodiation_NNRS.pth,configs/experiments/app-ni_first_sodiation-NNRS.yaml,non_oxygen-NNRS-01,configs/models/expert-metal-NNRS.yaml,data/splits/final/metal.json +ni_first_sodiation,Measured application: ni_first_sodiation,OCN,metal,app-ni_first_sodiation-OCN,checkpoints/applications/ni_first_sodiation/SPT_ni_first_sodiation_OCN.pth,configs/experiments/app-ni_first_sodiation-OCN.yaml,non_oxygen-OCN-02,configs/models/application-metal-OCN.yaml,data/splits/final/metal.json +ni_first_sodiation,Measured application: ni_first_sodiation,OS,metal,app-ni_first_sodiation-OS,checkpoints/applications/ni_first_sodiation/SPT_ni_first_sodiation_OS.pth,configs/experiments/app-ni_first_sodiation-OS.yaml,non_oxygen-OS-01,configs/models/expert-metal-OS.yaml,data/splits/final/metal.json +ti_nist_standards,Measured application: ti_nist_standards,CN,metal,app-ti_nist_standards-CN,checkpoints/applications/ti_nist_standards/SPT_ti_nist_standards_CN.pth,configs/experiments/app-ti_nist_standards-CN.yaml,non_oxygen-CN-01,configs/models/expert-metal-CN.yaml,data/splits/final/metal.json +ti_nist_standards,Measured application: ti_nist_standards,OS,metal,app-ti_nist_standards-OS,checkpoints/applications/ti_nist_standards/SPT_ti_nist_standards_OS.pth,configs/experiments/app-ti_nist_standards-OS.yaml,non_oxygen-OS-01,configs/models/expert-metal-OS.yaml,data/splits/final/metal.json +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-amformer-metal-CN,checkpoints/benchmark/amformer/non_oxygen/amformer_CN.pth,configs/models/baseline-amformer-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-amformer-metal-CN2,checkpoints/benchmark/amformer/non_oxygen/amformer_CN2.pth,configs/models/baseline-amformer-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-amformer-metal-MOOD,checkpoints/benchmark/amformer/non_oxygen/amformer_MOOD.pth,configs/models/baseline-amformer-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-amformer-metal-NNRS,checkpoints/benchmark/amformer/non_oxygen/amformer_NNRS.pth,configs/models/baseline-amformer-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-amformer-metal-OCN,checkpoints/benchmark/amformer/non_oxygen/amformer_OCN.pth,configs/models/baseline-amformer-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-amformer-metal-OS,checkpoints/benchmark/amformer/non_oxygen/amformer_OS.pth,configs/models/baseline-amformer-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-amformer-metal-PSGO,checkpoints/benchmark/amformer/non_oxygen/amformer_SGN.pth,configs/models/baseline-amformer-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-amformer-oxygen-CN,checkpoints/benchmark/amformer/oxygen/amformer_CN.pth,configs/models/baseline-amformer-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-amformer-oxygen-CN2,checkpoints/benchmark/amformer/oxygen/amformer_CN2.pth,configs/models/baseline-amformer-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-amformer-oxygen-NNOSM,checkpoints/benchmark/amformer/oxygen/amformer_NNOSM.pth,configs/models/baseline-amformer-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-amformer-oxygen-NNRS,checkpoints/benchmark/amformer/oxygen/amformer_NNRS.pth,configs/models/baseline-amformer-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-amformer-oxygen-PSGO,checkpoints/benchmark/amformer/oxygen/amformer_SGN.pth,configs/models/baseline-amformer-oxygen-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-cnn1d-metal-CN,checkpoints/benchmark/cnn1d/non_oxygen/cnn1d_CN.pth,configs/models/baseline-cnn1d-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-cnn1d-metal-CN2,checkpoints/benchmark/cnn1d/non_oxygen/cnn1d_CN2.pth,configs/models/baseline-cnn1d-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-cnn1d-metal-MOOD,checkpoints/benchmark/cnn1d/non_oxygen/cnn1d_MOOD.pth,configs/models/baseline-cnn1d-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-cnn1d-metal-NNRS,checkpoints/benchmark/cnn1d/non_oxygen/cnn1d_NNRS.pth,configs/models/baseline-cnn1d-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-cnn1d-metal-OCN,checkpoints/benchmark/cnn1d/non_oxygen/cnn1d_OCN.pth,configs/models/baseline-cnn1d-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-cnn1d-metal-OS,checkpoints/benchmark/cnn1d/non_oxygen/cnn1d_OS.pth,configs/models/baseline-cnn1d-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-cnn1d-metal-PSGO,checkpoints/benchmark/cnn1d/non_oxygen/cnn1d_SGN.pth,configs/models/baseline-cnn1d-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-cnn1d-oxygen-CN,checkpoints/benchmark/cnn1d/oxygen/cnn1d_CN.pth,configs/models/baseline-cnn1d-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-cnn1d-oxygen-CN2,checkpoints/benchmark/cnn1d/oxygen/cnn1d_CN2.pth,configs/models/baseline-cnn1d-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-cnn1d-oxygen-NNOSM,checkpoints/benchmark/cnn1d/oxygen/cnn1d_NNOSM.pth,configs/models/baseline-cnn1d-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-cnn1d-oxygen-NNRS,checkpoints/benchmark/cnn1d/oxygen/cnn1d_NNRS.pth,configs/models/baseline-cnn1d-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-cnn1d-oxygen-PSGO,checkpoints/benchmark/cnn1d/oxygen/cnn1d_SGN.pth,configs/models/baseline-cnn1d-oxygen-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-decision_tree-metal-CN,checkpoints/benchmark/decision_tree/non_oxygen/decision_tree_CN.joblib,configs/models/baseline-decision_tree-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-decision_tree-metal-CN2,checkpoints/benchmark/decision_tree/non_oxygen/decision_tree_CN2.joblib,configs/models/baseline-decision_tree-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-decision_tree-metal-MOOD,checkpoints/benchmark/decision_tree/non_oxygen/decision_tree_MOOD.joblib,configs/models/baseline-decision_tree-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-decision_tree-metal-NNRS,checkpoints/benchmark/decision_tree/non_oxygen/decision_tree_NNRS.joblib,configs/models/baseline-decision_tree-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-decision_tree-metal-OCN,checkpoints/benchmark/decision_tree/non_oxygen/decision_tree_OCN.joblib,configs/models/baseline-decision_tree-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-decision_tree-metal-OS,checkpoints/benchmark/decision_tree/non_oxygen/decision_tree_OS.joblib,configs/models/baseline-decision_tree-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-decision_tree-metal-PSGO,checkpoints/benchmark/decision_tree/non_oxygen/decision_tree_SGN.joblib,configs/models/baseline-decision_tree-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-decision_tree-oxygen-CN,checkpoints/benchmark/decision_tree/oxygen/decision_tree_CN.joblib,configs/models/baseline-decision_tree-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-decision_tree-oxygen-CN2,checkpoints/benchmark/decision_tree/oxygen/decision_tree_CN2.joblib,configs/models/baseline-decision_tree-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-decision_tree-oxygen-NNOSM,checkpoints/benchmark/decision_tree/oxygen/decision_tree_NNOSM.joblib,configs/models/baseline-decision_tree-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-decision_tree-oxygen-NNRS,checkpoints/benchmark/decision_tree/oxygen/decision_tree_NNRS.joblib,configs/models/baseline-decision_tree-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-decision_tree-oxygen-PSGO,checkpoints/benchmark/decision_tree/oxygen/decision_tree_SGN.joblib,configs/models/baseline-decision_tree-oxygen-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-direct_nn-metal-CN,checkpoints/benchmark/direct_nn/non_oxygen/direct_nn_CN.pth,configs/models/baseline-direct_nn-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-direct_nn-metal-CN2,checkpoints/benchmark/direct_nn/non_oxygen/direct_nn_CN2.pth,configs/models/baseline-direct_nn-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-direct_nn-metal-MOOD,checkpoints/benchmark/direct_nn/non_oxygen/direct_nn_MOOD.pth,configs/models/baseline-direct_nn-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-direct_nn-metal-NNRS,checkpoints/benchmark/direct_nn/non_oxygen/direct_nn_NNRS.pth,configs/models/baseline-direct_nn-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-direct_nn-metal-OCN,checkpoints/benchmark/direct_nn/non_oxygen/direct_nn_OCN.pth,configs/models/baseline-direct_nn-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-direct_nn-metal-OS,checkpoints/benchmark/direct_nn/non_oxygen/direct_nn_OS.pth,configs/models/baseline-direct_nn-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-direct_nn-metal-PSGO,checkpoints/benchmark/direct_nn/non_oxygen/direct_nn_SGN.pth,configs/models/baseline-direct_nn-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-direct_nn-oxygen-CN,checkpoints/benchmark/direct_nn/oxygen/direct_nn_CN.pth,configs/models/baseline-direct_nn-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-direct_nn-oxygen-CN2,checkpoints/benchmark/direct_nn/oxygen/direct_nn_CN2.pth,configs/models/baseline-direct_nn-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-direct_nn-oxygen-NNOSM,checkpoints/benchmark/direct_nn/oxygen/direct_nn_NNOSM.pth,configs/models/baseline-direct_nn-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-direct_nn-oxygen-NNRS,checkpoints/benchmark/direct_nn/oxygen/direct_nn_NNRS.pth,configs/models/baseline-direct_nn-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-direct_nn-oxygen-PSGO,checkpoints/benchmark/direct_nn/oxygen/direct_nn_SGN.pth,configs/models/baseline-direct_nn-oxygen-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-extra_trees-metal-CN,checkpoints/benchmark/extra_trees/non_oxygen/extra_trees_CN.joblib,configs/models/baseline-extra_trees-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-extra_trees-metal-CN2,checkpoints/benchmark/extra_trees/non_oxygen/extra_trees_CN2.joblib,configs/models/baseline-extra_trees-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-extra_trees-metal-MOOD,checkpoints/benchmark/extra_trees/non_oxygen/extra_trees_MOOD.joblib,configs/models/baseline-extra_trees-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-extra_trees-metal-NNRS,checkpoints/benchmark/extra_trees/non_oxygen/extra_trees_NNRS.joblib,configs/models/baseline-extra_trees-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-extra_trees-metal-OCN,checkpoints/benchmark/extra_trees/non_oxygen/extra_trees_OCN.joblib,configs/models/baseline-extra_trees-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-extra_trees-metal-OS,checkpoints/benchmark/extra_trees/non_oxygen/extra_trees_OS.joblib,configs/models/baseline-extra_trees-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-extra_trees-metal-PSGO,checkpoints/benchmark/extra_trees/non_oxygen/extra_trees_SGN.joblib,configs/models/baseline-extra_trees-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-extra_trees-oxygen-CN,checkpoints/benchmark/extra_trees/oxygen/extra_trees_CN.joblib,configs/models/baseline-extra_trees-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-extra_trees-oxygen-CN2,checkpoints/benchmark/extra_trees/oxygen/extra_trees_CN2.joblib,configs/models/baseline-extra_trees-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-extra_trees-oxygen-NNOSM,checkpoints/benchmark/extra_trees/oxygen/extra_trees_NNOSM.joblib,configs/models/baseline-extra_trees-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-extra_trees-oxygen-NNRS,checkpoints/benchmark/extra_trees/oxygen/extra_trees_NNRS.joblib,configs/models/baseline-extra_trees-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-extra_trees-oxygen-PSGO,checkpoints/benchmark/extra_trees/oxygen/extra_trees_SGN.joblib,configs/models/baseline-extra_trees-oxygen-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-fttransformer-metal-CN,checkpoints/benchmark/fttransformer/non_oxygen/fttransformer_CN.pth,configs/models/baseline-fttransformer-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-fttransformer-metal-CN2,checkpoints/benchmark/fttransformer/non_oxygen/fttransformer_CN2.pth,configs/models/baseline-fttransformer-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-fttransformer-metal-MOOD,checkpoints/benchmark/fttransformer/non_oxygen/fttransformer_MOOD.pth,configs/models/baseline-fttransformer-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-fttransformer-metal-NNRS,checkpoints/benchmark/fttransformer/non_oxygen/fttransformer_NNRS.pth,configs/models/baseline-fttransformer-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-fttransformer-metal-OCN,checkpoints/benchmark/fttransformer/non_oxygen/fttransformer_OCN.pth,configs/models/baseline-fttransformer-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-fttransformer-metal-OS,checkpoints/benchmark/fttransformer/non_oxygen/fttransformer_OS.pth,configs/models/baseline-fttransformer-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-fttransformer-metal-PSGO,checkpoints/benchmark/fttransformer/non_oxygen/fttransformer_SGN.pth,configs/models/baseline-fttransformer-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-fttransformer-oxygen-CN,checkpoints/benchmark/fttransformer/oxygen/fttransformer_CN.pth,configs/models/baseline-fttransformer-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-fttransformer-oxygen-CN2,checkpoints/benchmark/fttransformer/oxygen/fttransformer_CN2.pth,configs/models/baseline-fttransformer-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-fttransformer-oxygen-NNOSM,checkpoints/benchmark/fttransformer/oxygen/fttransformer_NNOSM.pth,configs/models/baseline-fttransformer-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-fttransformer-oxygen-NNRS,checkpoints/benchmark/fttransformer/oxygen/fttransformer_NNRS.pth,configs/models/baseline-fttransformer-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-fttransformer-oxygen-PSGO,checkpoints/benchmark/fttransformer/oxygen/fttransformer_SGN.pth,configs/models/baseline-fttransformer-oxygen-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-random_forest-metal-CN,checkpoints/benchmark/random_forest/non_oxygen/random_forest_CN.joblib,configs/models/baseline-random_forest-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-random_forest-metal-CN2,checkpoints/benchmark/random_forest/non_oxygen/random_forest_CN2.joblib,configs/models/baseline-random_forest-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-random_forest-metal-MOOD,checkpoints/benchmark/random_forest/non_oxygen/random_forest_MOOD.joblib,configs/models/baseline-random_forest-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-random_forest-metal-NNRS,checkpoints/benchmark/random_forest/non_oxygen/random_forest_NNRS.joblib,configs/models/baseline-random_forest-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-random_forest-metal-OCN,checkpoints/benchmark/random_forest/non_oxygen/random_forest_OCN.joblib,configs/models/baseline-random_forest-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-random_forest-metal-OS,checkpoints/benchmark/random_forest/non_oxygen/random_forest_OS.joblib,configs/models/baseline-random_forest-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-random_forest-metal-PSGO,checkpoints/benchmark/random_forest/non_oxygen/random_forest_SGN.joblib,configs/models/baseline-random_forest-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-random_forest-oxygen-CN,checkpoints/benchmark/random_forest/oxygen/random_forest_CN.joblib,configs/models/baseline-random_forest-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-random_forest-oxygen-CN2,checkpoints/benchmark/random_forest/oxygen/random_forest_CN2.joblib,configs/models/baseline-random_forest-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-random_forest-oxygen-NNOSM,checkpoints/benchmark/random_forest/oxygen/random_forest_NNOSM.joblib,configs/models/baseline-random_forest-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-random_forest-oxygen-NNRS,checkpoints/benchmark/random_forest/oxygen/random_forest_NNRS.joblib,configs/models/baseline-random_forest-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-random_forest-oxygen-PSGO,checkpoints/benchmark/random_forest/oxygen/random_forest_SGN.joblib,configs/models/baseline-random_forest-oxygen-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-rankaae-metal-CN,checkpoints/benchmark/rankaae/non_oxygen/rankaae_CN.pth,configs/models/baseline-rankaae-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-rankaae-metal-CN2,checkpoints/benchmark/rankaae/non_oxygen/rankaae_CN2.pth,configs/models/baseline-rankaae-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-rankaae-metal-MOOD,checkpoints/benchmark/rankaae/non_oxygen/rankaae_MOOD.pth,configs/models/baseline-rankaae-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-rankaae-metal-NNRS,checkpoints/benchmark/rankaae/non_oxygen/rankaae_NNRS.pth,configs/models/baseline-rankaae-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-rankaae-metal-OCN,checkpoints/benchmark/rankaae/non_oxygen/rankaae_OCN.pth,configs/models/baseline-rankaae-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-rankaae-metal-OS,checkpoints/benchmark/rankaae/non_oxygen/rankaae_OS.pth,configs/models/baseline-rankaae-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-rankaae-metal-PSGO,checkpoints/benchmark/rankaae/non_oxygen/rankaae_SGN.pth,configs/models/baseline-rankaae-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-rankaae-oxygen-CN,checkpoints/benchmark/rankaae/oxygen/rankaae_CN.pth,configs/models/baseline-rankaae-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-rankaae-oxygen-CN2,checkpoints/benchmark/rankaae/oxygen/rankaae_CN2.pth,configs/models/baseline-rankaae-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-rankaae-oxygen-NNOSM,checkpoints/benchmark/rankaae/oxygen/rankaae_NNOSM.pth,configs/models/baseline-rankaae-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-rankaae-oxygen-NNRS,checkpoints/benchmark/rankaae/oxygen/rankaae_NNRS.pth,configs/models/baseline-rankaae-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-rankaae-oxygen-PSGO,checkpoints/benchmark/rankaae/oxygen/rankaae_SGN.pth,configs/models/baseline-rankaae-oxygen-PSGO.yaml,,, +expert,Computed descriptor benchmark (Expert SPT),CN,metal,expert-metal-CN,checkpoints/benchmark/spt_expert/non_oxygen/SPT_CN.pth,configs/models/expert-metal-CN.yaml,non_oxygen-CN-01,configs/models/expert-metal-CN.yaml,data/splits/final/metal.json +expert,Computed descriptor benchmark (Expert SPT),CN2,metal,expert-metal-CN2,checkpoints/benchmark/spt_expert/non_oxygen/SPT_CN2.pth,configs/models/expert-metal-CN2.yaml,non_oxygen-CN2-01,configs/models/expert-metal-CN2.yaml,data/splits/final/metal.json +expert,Computed descriptor benchmark (Expert SPT),MOOD,metal,expert-metal-MOOD,checkpoints/benchmark/spt_expert/non_oxygen/SPT_MOOD.pth,configs/models/expert-metal-MOOD.yaml,non_oxygen-MOOD-01,configs/models/expert-metal-MOOD.yaml,data/splits/final/metal.json +expert,Computed descriptor benchmark (Expert SPT),NNRS,metal,expert-metal-NNRS,checkpoints/benchmark/spt_expert/non_oxygen/SPT_NNRS.pth,configs/models/expert-metal-NNRS.yaml,non_oxygen-NNRS-01,configs/models/expert-metal-NNRS.yaml,data/splits/final/metal.json +expert,Computed descriptor benchmark (Expert SPT),OCN,metal,expert-metal-OCN,checkpoints/benchmark/spt_expert/non_oxygen/SPT_OCN.pth,configs/models/expert-metal-OCN.yaml,non_oxygen-OCN-01,configs/models/expert-metal-OCN.yaml,data/splits/final/metal.json +expert,Computed descriptor benchmark (Expert SPT),OS,metal,expert-metal-OS,checkpoints/benchmark/spt_expert/non_oxygen/SPT_OS.pth,configs/models/expert-metal-OS.yaml,non_oxygen-OS-01,configs/models/expert-metal-OS.yaml,data/splits/final/metal.json +expert,Computed descriptor benchmark (Expert SPT),SGN,metal,expert-metal-PSGO,checkpoints/benchmark/spt_expert/non_oxygen/SPT_SGN.pth,configs/models/expert-metal-PSGO.yaml,non_oxygen-SGN-01,configs/models/expert-metal-PSGO.yaml,data/splits/final/metal.json +expert,Computed descriptor benchmark (Expert SPT),CN,oxygen,expert-oxygen-CN,checkpoints/benchmark/spt_expert/oxygen/SPT_CN.pth,configs/models/expert-oxygen-CN.yaml,,, +expert,Computed descriptor benchmark (Expert SPT),CN2,oxygen,expert-oxygen-CN2,checkpoints/benchmark/spt_expert/oxygen/SPT_CN2.pth,configs/models/expert-oxygen-CN2.yaml,,, +expert,Computed descriptor benchmark (Expert SPT),NNOSM,oxygen,expert-oxygen-NNOSM,checkpoints/benchmark/spt_expert/oxygen/SPT_NNOSM.pth,configs/models/expert-oxygen-NNOSM.yaml,,, +expert,Computed descriptor benchmark (Expert SPT),NNRS,oxygen,expert-oxygen-NNRS,checkpoints/benchmark/spt_expert/oxygen/SPT_NNRS.pth,configs/models/expert-oxygen-NNRS.yaml,,, +expert,Computed descriptor benchmark (Expert SPT),SGN,oxygen,expert-oxygen-PSGO,checkpoints/benchmark/spt_expert/oxygen/SPT_SGN.pth,configs/models/expert-oxygen-PSGO.yaml,,, +joint,Computed complete-descriptor benchmark (Joint SPT),all,metal,joint-metal,checkpoints/benchmark/spt_joint/non_oxygen/SPT_joint.pth,configs/models/joint-metal.yaml,,, +joint,Computed complete-descriptor benchmark (Joint SPT),all,oxygen,joint-oxygen,checkpoints/benchmark/spt_joint/oxygen/SPT_joint.pth,configs/models/joint-oxygen.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,metal,baseline-xgboost-metal-CN,checkpoints/benchmark/xgboost/non_oxygen/xgboost_CN.joblib,configs/models/baseline-xgboost-metal-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,metal,baseline-xgboost-metal-CN2,checkpoints/benchmark/xgboost/non_oxygen/xgboost_CN2.joblib,configs/models/baseline-xgboost-metal-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),MOOD,metal,baseline-xgboost-metal-MOOD,checkpoints/benchmark/xgboost/non_oxygen/xgboost_MOOD.joblib,configs/models/baseline-xgboost-metal-MOOD.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,metal,baseline-xgboost-metal-NNRS,checkpoints/benchmark/xgboost/non_oxygen/xgboost_NNRS.joblib,configs/models/baseline-xgboost-metal-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),OCN,metal,baseline-xgboost-metal-OCN,checkpoints/benchmark/xgboost/non_oxygen/xgboost_OCN.joblib,configs/models/baseline-xgboost-metal-OCN.yaml,,, +baseline,Computed descriptor benchmark (comparator),OS,metal,baseline-xgboost-metal-OS,checkpoints/benchmark/xgboost/non_oxygen/xgboost_OS.joblib,configs/models/baseline-xgboost-metal-OS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,metal,baseline-xgboost-metal-PSGO,checkpoints/benchmark/xgboost/non_oxygen/xgboost_SGN.joblib,configs/models/baseline-xgboost-metal-PSGO.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN,oxygen,baseline-xgboost-oxygen-CN,checkpoints/benchmark/xgboost/oxygen/xgboost_CN.joblib,configs/models/baseline-xgboost-oxygen-CN.yaml,,, +baseline,Computed descriptor benchmark (comparator),CN2,oxygen,baseline-xgboost-oxygen-CN2,checkpoints/benchmark/xgboost/oxygen/xgboost_CN2.joblib,configs/models/baseline-xgboost-oxygen-CN2.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNOSM,oxygen,baseline-xgboost-oxygen-NNOSM,checkpoints/benchmark/xgboost/oxygen/xgboost_NNOSM.joblib,configs/models/baseline-xgboost-oxygen-NNOSM.yaml,,, +baseline,Computed descriptor benchmark (comparator),NNRS,oxygen,baseline-xgboost-oxygen-NNRS,checkpoints/benchmark/xgboost/oxygen/xgboost_NNRS.joblib,configs/models/baseline-xgboost-oxygen-NNRS.yaml,,, +baseline,Computed descriptor benchmark (comparator),SGN,oxygen,baseline-xgboost-oxygen-PSGO,checkpoints/benchmark/xgboost/oxygen/xgboost_SGN.joblib,configs/models/baseline-xgboost-oxygen-PSGO.yaml,,, +interpretability,Fourier-band interventions,CN,metal,bands-expert-metal-CN,checkpoints/interpretability/bands/spt/non_oxygen/spt_CN.pth,configs/experiments/bands-expert-metal-CN.yaml,,, +interpretability,Fourier-band interventions,CN2,metal,bands-expert-metal-CN2,checkpoints/interpretability/bands/spt/non_oxygen/spt_CN2.pth,configs/experiments/bands-expert-metal-CN2.yaml,,, +interpretability,Fourier-band interventions,MOOD,metal,bands-expert-metal-MOOD,checkpoints/interpretability/bands/spt/non_oxygen/spt_MOOD.pth,configs/experiments/bands-expert-metal-MOOD.yaml,,, +interpretability,Fourier-band interventions,NNRS,metal,bands-expert-metal-NNRS,checkpoints/interpretability/bands/spt/non_oxygen/spt_NNRS.pth,configs/experiments/bands-expert-metal-NNRS.yaml,,, +interpretability,Fourier-band interventions,OCN,metal,bands-expert-metal-OCN,checkpoints/interpretability/bands/spt/non_oxygen/spt_OCN.pth,configs/experiments/bands-expert-metal-OCN.yaml,,, +interpretability,Fourier-band interventions,OS,metal,bands-expert-metal-OS,checkpoints/interpretability/bands/spt/non_oxygen/spt_OS.pth,configs/experiments/bands-expert-metal-OS.yaml,,, +interpretability,Fourier-band interventions,SGN,metal,bands-expert-metal-PSGO,checkpoints/interpretability/bands/spt/non_oxygen/spt_SGN.pth,configs/experiments/bands-expert-metal-PSGO.yaml,,, +interpretability,Fourier-band interventions,CN,oxygen,bands-expert-oxygen-CN,checkpoints/interpretability/bands/spt/oxygen/spt_CN.pth,configs/experiments/bands-expert-oxygen-CN.yaml,,, +interpretability,Fourier-band interventions,CN2,oxygen,bands-expert-oxygen-CN2,checkpoints/interpretability/bands/spt/oxygen/spt_CN2.pth,configs/experiments/bands-expert-oxygen-CN2.yaml,,, +interpretability,Fourier-band interventions,NNOSM,oxygen,bands-expert-oxygen-NNOSM,checkpoints/interpretability/bands/spt/oxygen/spt_NNOSM.pth,configs/experiments/bands-expert-oxygen-NNOSM.yaml,,, +interpretability,Fourier-band interventions,NNRS,oxygen,bands-expert-oxygen-NNRS,checkpoints/interpretability/bands/spt/oxygen/spt_NNRS.pth,configs/experiments/bands-expert-oxygen-NNRS.yaml,,, +interpretability,Fourier-band interventions,SGN,oxygen,bands-expert-oxygen-PSGO,checkpoints/interpretability/bands/spt/oxygen/spt_SGN.pth,configs/experiments/bands-expert-oxygen-PSGO.yaml,,, +interpretability,Energy-window interventions,CN,metal,energy_windows-expert-metal-CN,checkpoints/interpretability/energy_windows/spt/non_oxygen/spt_CN.pth,configs/experiments/energy_windows-expert-metal-CN.yaml,,, +interpretability,Energy-window interventions,CN2,metal,energy_windows-expert-metal-CN2,checkpoints/interpretability/energy_windows/spt/non_oxygen/spt_CN2.pth,configs/experiments/energy_windows-expert-metal-CN2.yaml,,, +interpretability,Energy-window interventions,OS,metal,energy_windows-expert-metal-OS,checkpoints/interpretability/energy_windows/spt/non_oxygen/spt_OS.pth,configs/experiments/energy_windows-expert-metal-OS.yaml,,, +interpretability,Energy-window interventions,CN,oxygen,energy_windows-expert-oxygen-CN,checkpoints/interpretability/energy_windows/spt/oxygen/spt_CN.pth,configs/experiments/energy_windows-expert-oxygen-CN.yaml,,, +interpretability,Energy-window interventions,CN2,oxygen,energy_windows-expert-oxygen-CN2,checkpoints/interpretability/energy_windows/spt/oxygen/spt_CN2.pth,configs/experiments/energy_windows-expert-oxygen-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,CN,metal,gaussian-baseline-amformer-metal-CN,checkpoints/robustness/gaussian/amformer/non_oxygen/amformer_CN.pth,configs/experiments/gaussian-baseline-amformer-metal-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,metal,gaussian-baseline-amformer-metal-CN2,checkpoints/robustness/gaussian/amformer/non_oxygen/amformer_CN2.pth,configs/experiments/gaussian-baseline-amformer-metal-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,MOOD,metal,gaussian-baseline-amformer-metal-MOOD,checkpoints/robustness/gaussian/amformer/non_oxygen/amformer_MOOD.pth,configs/experiments/gaussian-baseline-amformer-metal-MOOD.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,metal,gaussian-baseline-amformer-metal-NNRS,checkpoints/robustness/gaussian/amformer/non_oxygen/amformer_NNRS.pth,configs/experiments/gaussian-baseline-amformer-metal-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,OCN,metal,gaussian-baseline-amformer-metal-OCN,checkpoints/robustness/gaussian/amformer/non_oxygen/amformer_OCN.pth,configs/experiments/gaussian-baseline-amformer-metal-OCN.yaml,,, +robustness,Matched Gaussian noise comparison,OS,metal,gaussian-baseline-amformer-metal-OS,checkpoints/robustness/gaussian/amformer/non_oxygen/amformer_OS.pth,configs/experiments/gaussian-baseline-amformer-metal-OS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,metal,gaussian-baseline-amformer-metal-PSGO,checkpoints/robustness/gaussian/amformer/non_oxygen/amformer_SGN.pth,configs/experiments/gaussian-baseline-amformer-metal-PSGO.yaml,,, +robustness,Matched Gaussian noise comparison,CN,oxygen,gaussian-baseline-amformer-oxygen-CN,checkpoints/robustness/gaussian/amformer/oxygen/amformer_CN.pth,configs/experiments/gaussian-baseline-amformer-oxygen-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,oxygen,gaussian-baseline-amformer-oxygen-CN2,checkpoints/robustness/gaussian/amformer/oxygen/amformer_CN2.pth,configs/experiments/gaussian-baseline-amformer-oxygen-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,NNOSM,oxygen,gaussian-baseline-amformer-oxygen-NNOSM,checkpoints/robustness/gaussian/amformer/oxygen/amformer_NNOSM.pth,configs/experiments/gaussian-baseline-amformer-oxygen-NNOSM.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,oxygen,gaussian-baseline-amformer-oxygen-NNRS,checkpoints/robustness/gaussian/amformer/oxygen/amformer_NNRS.pth,configs/experiments/gaussian-baseline-amformer-oxygen-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,oxygen,gaussian-baseline-amformer-oxygen-PSGO,checkpoints/robustness/gaussian/amformer/oxygen/amformer_SGN.pth,configs/experiments/gaussian-baseline-amformer-oxygen-PSGO.yaml,,, +robustness,Matched Gaussian noise comparison,CN,metal,gaussian-baseline-direct_nn-metal-CN,checkpoints/robustness/gaussian/direct_nn/non_oxygen/direct_nn_CN.pth,configs/experiments/gaussian-baseline-direct_nn-metal-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,metal,gaussian-baseline-direct_nn-metal-CN2,checkpoints/robustness/gaussian/direct_nn/non_oxygen/direct_nn_CN2.pth,configs/experiments/gaussian-baseline-direct_nn-metal-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,MOOD,metal,gaussian-baseline-direct_nn-metal-MOOD,checkpoints/robustness/gaussian/direct_nn/non_oxygen/direct_nn_MOOD.pth,configs/experiments/gaussian-baseline-direct_nn-metal-MOOD.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,metal,gaussian-baseline-direct_nn-metal-NNRS,checkpoints/robustness/gaussian/direct_nn/non_oxygen/direct_nn_NNRS.pth,configs/experiments/gaussian-baseline-direct_nn-metal-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,OCN,metal,gaussian-baseline-direct_nn-metal-OCN,checkpoints/robustness/gaussian/direct_nn/non_oxygen/direct_nn_OCN.pth,configs/experiments/gaussian-baseline-direct_nn-metal-OCN.yaml,,, +robustness,Matched Gaussian noise comparison,OS,metal,gaussian-baseline-direct_nn-metal-OS,checkpoints/robustness/gaussian/direct_nn/non_oxygen/direct_nn_OS.pth,configs/experiments/gaussian-baseline-direct_nn-metal-OS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,metal,gaussian-baseline-direct_nn-metal-PSGO,checkpoints/robustness/gaussian/direct_nn/non_oxygen/direct_nn_SGN.pth,configs/experiments/gaussian-baseline-direct_nn-metal-PSGO.yaml,,, +robustness,Matched Gaussian noise comparison,CN,oxygen,gaussian-baseline-direct_nn-oxygen-CN,checkpoints/robustness/gaussian/direct_nn/oxygen/direct_nn_CN.pth,configs/experiments/gaussian-baseline-direct_nn-oxygen-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,oxygen,gaussian-baseline-direct_nn-oxygen-CN2,checkpoints/robustness/gaussian/direct_nn/oxygen/direct_nn_CN2.pth,configs/experiments/gaussian-baseline-direct_nn-oxygen-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,NNOSM,oxygen,gaussian-baseline-direct_nn-oxygen-NNOSM,checkpoints/robustness/gaussian/direct_nn/oxygen/direct_nn_NNOSM.pth,configs/experiments/gaussian-baseline-direct_nn-oxygen-NNOSM.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,oxygen,gaussian-baseline-direct_nn-oxygen-NNRS,checkpoints/robustness/gaussian/direct_nn/oxygen/direct_nn_NNRS.pth,configs/experiments/gaussian-baseline-direct_nn-oxygen-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,oxygen,gaussian-baseline-direct_nn-oxygen-PSGO,checkpoints/robustness/gaussian/direct_nn/oxygen/direct_nn_SGN.pth,configs/experiments/gaussian-baseline-direct_nn-oxygen-PSGO.yaml,,, +robustness,Matched Gaussian noise comparison,CN,metal,gaussian-baseline-random_forest-metal-CN,checkpoints/robustness/gaussian/random_forest/non_oxygen/random_forest_CN.joblib,configs/experiments/gaussian-baseline-random_forest-metal-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,metal,gaussian-baseline-random_forest-metal-CN2,checkpoints/robustness/gaussian/random_forest/non_oxygen/random_forest_CN2.joblib,configs/experiments/gaussian-baseline-random_forest-metal-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,MOOD,metal,gaussian-baseline-random_forest-metal-MOOD,checkpoints/robustness/gaussian/random_forest/non_oxygen/random_forest_MOOD.joblib,configs/experiments/gaussian-baseline-random_forest-metal-MOOD.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,metal,gaussian-baseline-random_forest-metal-NNRS,checkpoints/robustness/gaussian/random_forest/non_oxygen/random_forest_NNRS.joblib,configs/experiments/gaussian-baseline-random_forest-metal-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,OCN,metal,gaussian-baseline-random_forest-metal-OCN,checkpoints/robustness/gaussian/random_forest/non_oxygen/random_forest_OCN.joblib,configs/experiments/gaussian-baseline-random_forest-metal-OCN.yaml,,, +robustness,Matched Gaussian noise comparison,OS,metal,gaussian-baseline-random_forest-metal-OS,checkpoints/robustness/gaussian/random_forest/non_oxygen/random_forest_OS.joblib,configs/experiments/gaussian-baseline-random_forest-metal-OS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,metal,gaussian-baseline-random_forest-metal-PSGO,checkpoints/robustness/gaussian/random_forest/non_oxygen/random_forest_SGN.joblib,configs/experiments/gaussian-baseline-random_forest-metal-PSGO.yaml,,, +robustness,Matched Gaussian noise comparison,CN,oxygen,gaussian-baseline-random_forest-oxygen-CN,checkpoints/robustness/gaussian/random_forest/oxygen/random_forest_CN.joblib,configs/experiments/gaussian-baseline-random_forest-oxygen-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,oxygen,gaussian-baseline-random_forest-oxygen-CN2,checkpoints/robustness/gaussian/random_forest/oxygen/random_forest_CN2.joblib,configs/experiments/gaussian-baseline-random_forest-oxygen-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,NNOSM,oxygen,gaussian-baseline-random_forest-oxygen-NNOSM,checkpoints/robustness/gaussian/random_forest/oxygen/random_forest_NNOSM.joblib,configs/experiments/gaussian-baseline-random_forest-oxygen-NNOSM.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,oxygen,gaussian-baseline-random_forest-oxygen-NNRS,checkpoints/robustness/gaussian/random_forest/oxygen/random_forest_NNRS.joblib,configs/experiments/gaussian-baseline-random_forest-oxygen-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,oxygen,gaussian-baseline-random_forest-oxygen-PSGO,checkpoints/robustness/gaussian/random_forest/oxygen/random_forest_SGN.joblib,configs/experiments/gaussian-baseline-random_forest-oxygen-PSGO.yaml,,, +robustness,Matched Gaussian noise comparison,CN,metal,gaussian-expert-metal-CN,checkpoints/robustness/gaussian/spt/non_oxygen/spt_CN.pth,configs/experiments/gaussian-expert-metal-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,metal,gaussian-expert-metal-CN2,checkpoints/robustness/gaussian/spt/non_oxygen/spt_CN2.pth,configs/experiments/gaussian-expert-metal-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,MOOD,metal,gaussian-expert-metal-MOOD,checkpoints/robustness/gaussian/spt/non_oxygen/spt_MOOD.pth,configs/experiments/gaussian-expert-metal-MOOD.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,metal,gaussian-expert-metal-NNRS,checkpoints/robustness/gaussian/spt/non_oxygen/spt_NNRS.pth,configs/experiments/gaussian-expert-metal-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,OCN,metal,gaussian-expert-metal-OCN,checkpoints/robustness/gaussian/spt/non_oxygen/spt_OCN.pth,configs/experiments/gaussian-expert-metal-OCN.yaml,,, +robustness,Matched Gaussian noise comparison,OS,metal,gaussian-expert-metal-OS,checkpoints/robustness/gaussian/spt/non_oxygen/spt_OS.pth,configs/experiments/gaussian-expert-metal-OS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,metal,gaussian-expert-metal-PSGO,checkpoints/robustness/gaussian/spt/non_oxygen/spt_SGN.pth,configs/experiments/gaussian-expert-metal-PSGO.yaml,,, +robustness,Matched Gaussian noise comparison,CN,oxygen,gaussian-expert-oxygen-CN,checkpoints/robustness/gaussian/spt/oxygen/spt_CN.pth,configs/experiments/gaussian-expert-oxygen-CN.yaml,,, +robustness,Matched Gaussian noise comparison,CN2,oxygen,gaussian-expert-oxygen-CN2,checkpoints/robustness/gaussian/spt/oxygen/spt_CN2.pth,configs/experiments/gaussian-expert-oxygen-CN2.yaml,,, +robustness,Matched Gaussian noise comparison,NNOSM,oxygen,gaussian-expert-oxygen-NNOSM,checkpoints/robustness/gaussian/spt/oxygen/spt_NNOSM.pth,configs/experiments/gaussian-expert-oxygen-NNOSM.yaml,,, +robustness,Matched Gaussian noise comparison,NNRS,oxygen,gaussian-expert-oxygen-NNRS,checkpoints/robustness/gaussian/spt/oxygen/spt_NNRS.pth,configs/experiments/gaussian-expert-oxygen-NNRS.yaml,,, +robustness,Matched Gaussian noise comparison,SGN,oxygen,gaussian-expert-oxygen-PSGO,checkpoints/robustness/gaussian/spt/oxygen/spt_SGN.pth,configs/experiments/gaussian-expert-oxygen-PSGO.yaml,,, +runtime,Model-execution timing,all,metal,runtime-joint-metal,checkpoints/runtime/spt/non_oxygen/spt_all.pth,configs/experiments/runtime-joint-metal.yaml,,, +runtime,Model-execution timing,CN,metal,runtime-expert-metal-CN,checkpoints/runtime/spt/non_oxygen/spt_CN.pth,configs/experiments/runtime-expert-metal-CN.yaml,,, +runtime,Model-execution timing,CN2,metal,runtime-expert-metal-CN2,checkpoints/runtime/spt/non_oxygen/spt_CN2.pth,configs/experiments/runtime-expert-metal-CN2.yaml,,, +runtime,Model-execution timing,MOOD,metal,runtime-expert-metal-MOOD,checkpoints/runtime/spt/non_oxygen/spt_MOOD.pth,configs/experiments/runtime-expert-metal-MOOD.yaml,,, +runtime,Model-execution timing,NNRS,metal,runtime-expert-metal-NNRS,checkpoints/runtime/spt/non_oxygen/spt_NNRS.pth,configs/experiments/runtime-expert-metal-NNRS.yaml,,, +runtime,Model-execution timing,OCN,metal,runtime-expert-metal-OCN,checkpoints/runtime/spt/non_oxygen/spt_OCN.pth,configs/experiments/runtime-expert-metal-OCN.yaml,,, +runtime,Model-execution timing,OS,metal,runtime-expert-metal-OS,checkpoints/runtime/spt/non_oxygen/spt_OS.pth,configs/experiments/runtime-expert-metal-OS.yaml,,, +runtime,Model-execution timing,SGN,metal,runtime-expert-metal-PSGO,checkpoints/runtime/spt/non_oxygen/spt_SGN.pth,configs/experiments/runtime-expert-metal-PSGO.yaml,,, +runtime,Model-execution timing,all,oxygen,runtime-joint-oxygen,checkpoints/runtime/spt/oxygen/spt_all.pth,configs/experiments/runtime-joint-oxygen.yaml,,, +runtime,Model-execution timing,CN,oxygen,runtime-expert-oxygen-CN,checkpoints/runtime/spt/oxygen/spt_CN.pth,configs/experiments/runtime-expert-oxygen-CN.yaml,,, +runtime,Model-execution timing,CN2,oxygen,runtime-expert-oxygen-CN2,checkpoints/runtime/spt/oxygen/spt_CN2.pth,configs/experiments/runtime-expert-oxygen-CN2.yaml,,, +runtime,Model-execution timing,NNOSM,oxygen,runtime-expert-oxygen-NNOSM,checkpoints/runtime/spt/oxygen/spt_NNOSM.pth,configs/experiments/runtime-expert-oxygen-NNOSM.yaml,,, +runtime,Model-execution timing,NNRS,oxygen,runtime-expert-oxygen-NNRS,checkpoints/runtime/spt/oxygen/spt_NNRS.pth,configs/experiments/runtime-expert-oxygen-NNRS.yaml,,, +runtime,Model-execution timing,SGN,oxygen,runtime-expert-oxygen-PSGO,checkpoints/runtime/spt/oxygen/spt_SGN.pth,configs/experiments/runtime-expert-oxygen-PSGO.yaml,,, +transfer,Target-domain scratch training,CN,metal,transfer-CN-scratch-10,checkpoints/transfer/CN/scratch_10.pth,configs/transfer/transfer-CN-scratch-10.yaml,,, +transfer,Target-domain scratch training,CN,metal,transfer-CN-scratch-25,checkpoints/transfer/CN/scratch_25.pth,configs/transfer/transfer-CN-scratch-25.yaml,,, +transfer,Target-domain scratch training,CN,metal,transfer-CN-scratch-50,checkpoints/transfer/CN/scratch_50.pth,configs/transfer/transfer-CN-scratch-50.yaml,,, +transfer,Transfer source model,CN,metal,transfer-source-CN,checkpoints/transfer/CN/source.pth,configs/transfer/transfer-source-CN-evaluate.yaml,,, +transfer,Target-domain transfer learning,CN,metal,transfer-CN-tl-10,checkpoints/transfer/CN/tl_10.pth,configs/transfer/transfer-CN-tl-10.yaml,,, +transfer,Transfer learning initialization,CN,metal,,checkpoints/transfer/CN/tl_10_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,CN,metal,,checkpoints/transfer/CN/tl_10_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain transfer learning,CN,metal,transfer-CN-tl-25,checkpoints/transfer/CN/tl_25.pth,configs/transfer/transfer-CN-tl-25.yaml,,, +transfer,Transfer learning initialization,CN,metal,,checkpoints/transfer/CN/tl_25_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,CN,metal,,checkpoints/transfer/CN/tl_25_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain transfer learning,CN,metal,transfer-CN-tl-50,checkpoints/transfer/CN/tl_50.pth,configs/transfer/transfer-CN-tl-50.yaml,,, +transfer,Transfer learning initialization,CN,metal,,checkpoints/transfer/CN/tl_50_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,CN,metal,,checkpoints/transfer/CN/tl_50_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain scratch training,OCN,metal,transfer-OCN-scratch-10,checkpoints/transfer/OCN/scratch_10.pth,configs/transfer/transfer-OCN-scratch-10.yaml,,, +transfer,Target-domain scratch training,OCN,metal,transfer-OCN-scratch-25,checkpoints/transfer/OCN/scratch_25.pth,configs/transfer/transfer-OCN-scratch-25.yaml,,, +transfer,Target-domain scratch training,OCN,metal,transfer-OCN-scratch-50,checkpoints/transfer/OCN/scratch_50.pth,configs/transfer/transfer-OCN-scratch-50.yaml,,, +transfer,Transfer source model,OCN,metal,transfer-source-OCN,checkpoints/transfer/OCN/source.pth,configs/transfer/transfer-source-OCN-evaluate.yaml,,, +transfer,Target-domain transfer learning,OCN,metal,transfer-OCN-tl-10,checkpoints/transfer/OCN/tl_10.pth,configs/transfer/transfer-OCN-tl-10.yaml,,, +transfer,Transfer learning initialization,OCN,metal,,checkpoints/transfer/OCN/tl_10_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,OCN,metal,,checkpoints/transfer/OCN/tl_10_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain transfer learning,OCN,metal,transfer-OCN-tl-25,checkpoints/transfer/OCN/tl_25.pth,configs/transfer/transfer-OCN-tl-25.yaml,,, +transfer,Transfer learning initialization,OCN,metal,,checkpoints/transfer/OCN/tl_25_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,OCN,metal,,checkpoints/transfer/OCN/tl_25_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain transfer learning,OCN,metal,transfer-OCN-tl-50,checkpoints/transfer/OCN/tl_50.pth,configs/transfer/transfer-OCN-tl-50.yaml,,, +transfer,Transfer learning initialization,OCN,metal,,checkpoints/transfer/OCN/tl_50_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,OCN,metal,,checkpoints/transfer/OCN/tl_50_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain scratch training,OS,metal,transfer-OS-scratch-10,checkpoints/transfer/OS/scratch_10.pth,configs/transfer/transfer-OS-scratch-10.yaml,,, +transfer,Target-domain scratch training,OS,metal,transfer-OS-scratch-25,checkpoints/transfer/OS/scratch_25.pth,configs/transfer/transfer-OS-scratch-25.yaml,,, +transfer,Target-domain scratch training,OS,metal,transfer-OS-scratch-50,checkpoints/transfer/OS/scratch_50.pth,configs/transfer/transfer-OS-scratch-50.yaml,,, +transfer,Transfer source model,OS,metal,transfer-source-OS,checkpoints/transfer/OS/source.pth,configs/transfer/transfer-source-OS-evaluate.yaml,,, +transfer,Target-domain transfer learning,OS,metal,transfer-OS-tl-10,checkpoints/transfer/OS/tl_10.pth,configs/transfer/transfer-OS-tl-10.yaml,,, +transfer,Transfer learning initialization,OS,metal,,checkpoints/transfer/OS/tl_10_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,OS,metal,,checkpoints/transfer/OS/tl_10_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain transfer learning,OS,metal,transfer-OS-tl-25,checkpoints/transfer/OS/tl_25.pth,configs/transfer/transfer-OS-tl-25.yaml,,, +transfer,Transfer learning initialization,OS,metal,,checkpoints/transfer/OS/tl_25_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,OS,metal,,checkpoints/transfer/OS/tl_25_source.pth,See configs/transfer/cases.json,,, +transfer,Target-domain transfer learning,OS,metal,transfer-OS-tl-50,checkpoints/transfer/OS/tl_50.pth,configs/transfer/transfer-OS-tl-50.yaml,,, +transfer,Transfer learning initialization,OS,metal,,checkpoints/transfer/OS/tl_50_initializer.pth,See configs/transfer/cases.json,,, +transfer,Transfer source model,OS,metal,,checkpoints/transfer/OS/tl_50_source.pth,See configs/transfer/cases.json,,, +uncertainty,Monte Carlo dropout,CN,metal,uncertainty-expert-metal-CN,checkpoints/uncertainty/spt/non_oxygen/spt_CN.pth,configs/experiments/uncertainty-expert-metal-CN.yaml,,, +uncertainty,Monte Carlo dropout,CN2,metal,uncertainty-expert-metal-CN2,checkpoints/uncertainty/spt/non_oxygen/spt_CN2.pth,configs/experiments/uncertainty-expert-metal-CN2.yaml,,, +uncertainty,Monte Carlo dropout,MOOD,metal,uncertainty-expert-metal-MOOD,checkpoints/uncertainty/spt/non_oxygen/spt_MOOD.pth,configs/experiments/uncertainty-expert-metal-MOOD.yaml,,, +uncertainty,Monte Carlo dropout,NNRS,metal,uncertainty-expert-metal-NNRS,checkpoints/uncertainty/spt/non_oxygen/spt_NNRS.pth,configs/experiments/uncertainty-expert-metal-NNRS.yaml,,, +uncertainty,Monte Carlo dropout,OCN,metal,uncertainty-expert-metal-OCN,checkpoints/uncertainty/spt/non_oxygen/spt_OCN.pth,configs/experiments/uncertainty-expert-metal-OCN.yaml,,, +uncertainty,Monte Carlo dropout,OS,metal,uncertainty-expert-metal-OS,checkpoints/uncertainty/spt/non_oxygen/spt_OS.pth,configs/experiments/uncertainty-expert-metal-OS.yaml,,, +uncertainty,Monte Carlo dropout,SGN,metal,uncertainty-expert-metal-PSGO,checkpoints/uncertainty/spt/non_oxygen/spt_SGN.pth,configs/experiments/uncertainty-expert-metal-PSGO.yaml,,, +uncertainty,Monte Carlo dropout,CN,oxygen,uncertainty-expert-oxygen-CN,checkpoints/uncertainty/spt/oxygen/spt_CN.pth,configs/experiments/uncertainty-expert-oxygen-CN.yaml,,, +uncertainty,Monte Carlo dropout,CN2,oxygen,uncertainty-expert-oxygen-CN2,checkpoints/uncertainty/spt/oxygen/spt_CN2.pth,configs/experiments/uncertainty-expert-oxygen-CN2.yaml,,, +uncertainty,Monte Carlo dropout,NNOSM,oxygen,uncertainty-expert-oxygen-NNOSM,checkpoints/uncertainty/spt/oxygen/spt_NNOSM.pth,configs/experiments/uncertainty-expert-oxygen-NNOSM.yaml,,, +uncertainty,Monte Carlo dropout,NNRS,oxygen,uncertainty-expert-oxygen-NNRS,checkpoints/uncertainty/spt/oxygen/spt_NNRS.pth,configs/experiments/uncertainty-expert-oxygen-NNRS.yaml,,, +uncertainty,Monte Carlo dropout,SGN,oxygen,uncertainty-expert-oxygen-PSGO,checkpoints/uncertainty/spt/oxygen/spt_SGN.pth,configs/experiments/uncertainty-expert-oxygen-PSGO.yaml,,, +transfer,Frozen source baseline for zero-shot inference,OS,metal,transfer-direct_nn-OS-source,checkpoints/transfer/baselines/direct_nn/OS/source.pth,configs/transfer/baselines/direct_nn/OS/source.yaml,,configs/transfer/baselines/direct_nn/OS/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,OS,metal,transfer-amformer-OS-source,checkpoints/transfer/baselines/amformer/OS/source.pth,configs/transfer/baselines/amformer/OS/source.yaml,,configs/transfer/baselines/amformer/OS/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,OS,metal,transfer-random_forest-OS-source,checkpoints/transfer/baselines/random_forest/OS/source.joblib,configs/transfer/baselines/random_forest/OS/source.yaml,,configs/transfer/baselines/random_forest/OS/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,CN,metal,transfer-direct_nn-CN-source,checkpoints/transfer/baselines/direct_nn/CN/source.pth,configs/transfer/baselines/direct_nn/CN/source.yaml,,configs/transfer/baselines/direct_nn/CN/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,CN,metal,transfer-amformer-CN-source,checkpoints/transfer/baselines/amformer/CN/source.pth,configs/transfer/baselines/amformer/CN/source.yaml,,configs/transfer/baselines/amformer/CN/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,CN,metal,transfer-random_forest-CN-source,checkpoints/transfer/baselines/random_forest/CN/source.joblib,configs/transfer/baselines/random_forest/CN/source.yaml,,configs/transfer/baselines/random_forest/CN/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,OCN,metal,transfer-direct_nn-OCN-source,checkpoints/transfer/baselines/direct_nn/OCN/source.pth,configs/transfer/baselines/direct_nn/OCN/source.yaml,,configs/transfer/baselines/direct_nn/OCN/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,OCN,metal,transfer-amformer-OCN-source,checkpoints/transfer/baselines/amformer/OCN/source.pth,configs/transfer/baselines/amformer/OCN/source.yaml,,configs/transfer/baselines/amformer/OCN/source.yaml,data/splits/transfer/source_metal.json +transfer,Frozen source baseline for zero-shot inference,OCN,metal,transfer-random_forest-OCN-source,checkpoints/transfer/baselines/random_forest/OCN/source.joblib,configs/transfer/baselines/random_forest/OCN/source.yaml,,configs/transfer/baselines/random_forest/OCN/source.yaml,data/splits/transfer/source_metal.json +transfer,Target-only neural baseline,OS,metal,transfer-direct_nn-OS-scratch-10,checkpoints/transfer/baselines/direct_nn/OS/scratch-10.pth,configs/transfer/baselines/direct_nn/OS/scratch-10.yaml,,configs/transfer/baselines/direct_nn/OS/scratch-10.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OS,metal,transfer-direct_nn-OS-tl-10,checkpoints/transfer/baselines/direct_nn/OS/tl-10.pth,configs/transfer/baselines/direct_nn/OS/tl-10.yaml,,configs/transfer/baselines/direct_nn/OS/tl-10.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OS,metal,transfer-amformer-OS-scratch-10,checkpoints/transfer/baselines/amformer/OS/scratch-10.pth,configs/transfer/baselines/amformer/OS/scratch-10.yaml,,configs/transfer/baselines/amformer/OS/scratch-10.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OS,metal,transfer-amformer-OS-tl-10,checkpoints/transfer/baselines/amformer/OS/tl-10.pth,configs/transfer/baselines/amformer/OS/tl-10.yaml,,configs/transfer/baselines/amformer/OS/tl-10.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OS,metal,transfer-direct_nn-OS-scratch-25,checkpoints/transfer/baselines/direct_nn/OS/scratch-25.pth,configs/transfer/baselines/direct_nn/OS/scratch-25.yaml,,configs/transfer/baselines/direct_nn/OS/scratch-25.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OS,metal,transfer-direct_nn-OS-tl-25,checkpoints/transfer/baselines/direct_nn/OS/tl-25.pth,configs/transfer/baselines/direct_nn/OS/tl-25.yaml,,configs/transfer/baselines/direct_nn/OS/tl-25.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OS,metal,transfer-amformer-OS-scratch-25,checkpoints/transfer/baselines/amformer/OS/scratch-25.pth,configs/transfer/baselines/amformer/OS/scratch-25.yaml,,configs/transfer/baselines/amformer/OS/scratch-25.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OS,metal,transfer-amformer-OS-tl-25,checkpoints/transfer/baselines/amformer/OS/tl-25.pth,configs/transfer/baselines/amformer/OS/tl-25.yaml,,configs/transfer/baselines/amformer/OS/tl-25.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OS,metal,transfer-direct_nn-OS-scratch-50,checkpoints/transfer/baselines/direct_nn/OS/scratch-50.pth,configs/transfer/baselines/direct_nn/OS/scratch-50.yaml,,configs/transfer/baselines/direct_nn/OS/scratch-50.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OS,metal,transfer-direct_nn-OS-tl-50,checkpoints/transfer/baselines/direct_nn/OS/tl-50.pth,configs/transfer/baselines/direct_nn/OS/tl-50.yaml,,configs/transfer/baselines/direct_nn/OS/tl-50.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OS,metal,transfer-amformer-OS-scratch-50,checkpoints/transfer/baselines/amformer/OS/scratch-50.pth,configs/transfer/baselines/amformer/OS/scratch-50.yaml,,configs/transfer/baselines/amformer/OS/scratch-50.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OS,metal,transfer-amformer-OS-tl-50,checkpoints/transfer/baselines/amformer/OS/tl-50.pth,configs/transfer/baselines/amformer/OS/tl-50.yaml,,configs/transfer/baselines/amformer/OS/tl-50.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,CN,metal,transfer-direct_nn-CN-scratch-10,checkpoints/transfer/baselines/direct_nn/CN/scratch-10.pth,configs/transfer/baselines/direct_nn/CN/scratch-10.yaml,,configs/transfer/baselines/direct_nn/CN/scratch-10.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,CN,metal,transfer-direct_nn-CN-tl-10,checkpoints/transfer/baselines/direct_nn/CN/tl-10.pth,configs/transfer/baselines/direct_nn/CN/tl-10.yaml,,configs/transfer/baselines/direct_nn/CN/tl-10.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,CN,metal,transfer-amformer-CN-scratch-10,checkpoints/transfer/baselines/amformer/CN/scratch-10.pth,configs/transfer/baselines/amformer/CN/scratch-10.yaml,,configs/transfer/baselines/amformer/CN/scratch-10.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,CN,metal,transfer-amformer-CN-tl-10,checkpoints/transfer/baselines/amformer/CN/tl-10.pth,configs/transfer/baselines/amformer/CN/tl-10.yaml,,configs/transfer/baselines/amformer/CN/tl-10.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,CN,metal,transfer-direct_nn-CN-scratch-25,checkpoints/transfer/baselines/direct_nn/CN/scratch-25.pth,configs/transfer/baselines/direct_nn/CN/scratch-25.yaml,,configs/transfer/baselines/direct_nn/CN/scratch-25.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,CN,metal,transfer-direct_nn-CN-tl-25,checkpoints/transfer/baselines/direct_nn/CN/tl-25.pth,configs/transfer/baselines/direct_nn/CN/tl-25.yaml,,configs/transfer/baselines/direct_nn/CN/tl-25.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,CN,metal,transfer-amformer-CN-scratch-25,checkpoints/transfer/baselines/amformer/CN/scratch-25.pth,configs/transfer/baselines/amformer/CN/scratch-25.yaml,,configs/transfer/baselines/amformer/CN/scratch-25.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,CN,metal,transfer-amformer-CN-tl-25,checkpoints/transfer/baselines/amformer/CN/tl-25.pth,configs/transfer/baselines/amformer/CN/tl-25.yaml,,configs/transfer/baselines/amformer/CN/tl-25.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,CN,metal,transfer-direct_nn-CN-scratch-50,checkpoints/transfer/baselines/direct_nn/CN/scratch-50.pth,configs/transfer/baselines/direct_nn/CN/scratch-50.yaml,,configs/transfer/baselines/direct_nn/CN/scratch-50.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,CN,metal,transfer-direct_nn-CN-tl-50,checkpoints/transfer/baselines/direct_nn/CN/tl-50.pth,configs/transfer/baselines/direct_nn/CN/tl-50.yaml,,configs/transfer/baselines/direct_nn/CN/tl-50.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,CN,metal,transfer-amformer-CN-scratch-50,checkpoints/transfer/baselines/amformer/CN/scratch-50.pth,configs/transfer/baselines/amformer/CN/scratch-50.yaml,,configs/transfer/baselines/amformer/CN/scratch-50.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,CN,metal,transfer-amformer-CN-tl-50,checkpoints/transfer/baselines/amformer/CN/tl-50.pth,configs/transfer/baselines/amformer/CN/tl-50.yaml,,configs/transfer/baselines/amformer/CN/tl-50.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OCN,metal,transfer-direct_nn-OCN-scratch-10,checkpoints/transfer/baselines/direct_nn/OCN/scratch-10.pth,configs/transfer/baselines/direct_nn/OCN/scratch-10.yaml,,configs/transfer/baselines/direct_nn/OCN/scratch-10.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OCN,metal,transfer-direct_nn-OCN-tl-10,checkpoints/transfer/baselines/direct_nn/OCN/tl-10.pth,configs/transfer/baselines/direct_nn/OCN/tl-10.yaml,,configs/transfer/baselines/direct_nn/OCN/tl-10.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OCN,metal,transfer-amformer-OCN-scratch-10,checkpoints/transfer/baselines/amformer/OCN/scratch-10.pth,configs/transfer/baselines/amformer/OCN/scratch-10.yaml,,configs/transfer/baselines/amformer/OCN/scratch-10.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OCN,metal,transfer-amformer-OCN-tl-10,checkpoints/transfer/baselines/amformer/OCN/tl-10.pth,configs/transfer/baselines/amformer/OCN/tl-10.yaml,,configs/transfer/baselines/amformer/OCN/tl-10.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OCN,metal,transfer-direct_nn-OCN-scratch-25,checkpoints/transfer/baselines/direct_nn/OCN/scratch-25.pth,configs/transfer/baselines/direct_nn/OCN/scratch-25.yaml,,configs/transfer/baselines/direct_nn/OCN/scratch-25.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OCN,metal,transfer-direct_nn-OCN-tl-25,checkpoints/transfer/baselines/direct_nn/OCN/tl-25.pth,configs/transfer/baselines/direct_nn/OCN/tl-25.yaml,,configs/transfer/baselines/direct_nn/OCN/tl-25.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OCN,metal,transfer-amformer-OCN-scratch-25,checkpoints/transfer/baselines/amformer/OCN/scratch-25.pth,configs/transfer/baselines/amformer/OCN/scratch-25.yaml,,configs/transfer/baselines/amformer/OCN/scratch-25.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural baseline,OCN,metal,transfer-amformer-OCN-tl-25,checkpoints/transfer/baselines/amformer/OCN/tl-25.pth,configs/transfer/baselines/amformer/OCN/tl-25.yaml,,configs/transfer/baselines/amformer/OCN/tl-25.yaml,data/splits/transfer/manifest.json +transfer,Target-only neural baseline,OCN,metal,transfer-direct_nn-OCN-scratch-50,checkpoints/transfer/baselines/direct_nn/OCN/scratch-50.pth,configs/transfer/baselines/direct_nn/OCN/scratch-50.yaml,,configs/transfer/baselines/direct_nn/OCN/scratch-50.yaml,data/splits/transfer/manifest.json +transfer,Adapted neural 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a/configs/applications.json b/configs/applications.json new file mode 100644 index 0000000000000000000000000000000000000000..6a328890a0abac524f65a36a5192482468644843 --- /dev/null +++ b/configs/applications.json @@ -0,0 +1,139 @@ +{ + "schema_version": 1, + "cohorts": [ + { + "id": "lco_computed_co_sites", + "execution": {"device": "cuda:0", "batch_size": 128, "seed": 42, "normalization_dtype": "float32", "inference_backend": {"cuda_matmul_allow_tf32": true, "cudnn_allow_tf32": true}}, + "spectrum_type": "computed", + "reported_spectra": 17, + "models": { + "OS": "app-lco_computed_co_sites-OS", + "OCN": "app-lco_computed_co_sites-OCN", + "CN": "app-lco_computed_co_sites-CN", + "CN2": "app-lco_computed_co_sites-CN2", + "PSGO": "app-lco_computed_co_sites-PSGO", + "NNRS": "app-lco_computed_co_sites-NNRS", + "MOOD": "app-lco_computed_co_sites-MOOD" + }, + "prepared_input": { + "path": "datasets/applications/lco_computed_co_sites/prepared.csv", + "bytes": 512118 + }, + "provenance": "datasets/applications/lco_computed_co_sites/provenance.json", + "reference_predictions": "datasets/applications/lco_computed_co_sites/reference_predictions.csv" + }, + { + "id": "lco_measured_charging", + "execution": {"device": "cuda:0", "batch_size": 128, "seed": 42, "normalization_dtype": "float32", "inference_backend": {"cuda_matmul_allow_tf32": true, "cudnn_allow_tf32": true}}, + "spectrum_type": "measured", + "reported_spectra": 11, + "models": { + "OS": "app-lco_measured_charging-OS" + }, + "prepared_input": { + "path": "datasets/applications/lco_measured_charging/prepared.csv", + "bytes": 172555 + }, + "provenance": "datasets/applications/lco_measured_charging/provenance.json", + "reference_predictions": "datasets/applications/lco_measured_charging/reference_predictions.csv" + }, + { + "id": "co_lisa_compounds", + "execution": {"device": "cuda:0", "batch_size": 128, "seed": 42, "normalization_dtype": "float64", "inference_backend": {"cuda_matmul_allow_tf32": true, "cudnn_allow_tf32": true}}, + "spectrum_type": "measured", + "reported_spectra": 8, + "models": { + "OS": "app-co_lisa_compounds-OS", + "OCN": "app-co_lisa_compounds-OCN", + "CN": "app-co_lisa_compounds-CN", + "CN2": "app-co_lisa_compounds-CN2", + "PSGO": "app-co_lisa_compounds-PSGO", + "NNRS": "app-co_lisa_compounds-NNRS", + "MOOD": "app-co_lisa_compounds-MOOD" + }, + "prepared_input": { + "path": "datasets/applications/co_lisa_compounds/prepared.csv", + "bytes": 133289 + }, + "provenance": "datasets/applications/co_lisa_compounds/provenance.json", + "reference_predictions": "datasets/applications/co_lisa_compounds/reference_predictions.csv" + }, + { + "id": "ti_nist_standards", + "execution": {"device": "cuda:0", "batch_size": 128, "seed": 42, "normalization_dtype": "float64", "inference_block_size": 34, "inference_backend": {"cuda_matmul_allow_tf32": true, "cudnn_allow_tf32": true}}, + "spectrum_type": "measured", + "reported_spectra": 9, + "models": { + "OS": "app-ti_nist_standards-OS", + "CN": "app-ti_nist_standards-CN" + }, + "prepared_input": { + "path": "datasets/applications/ti_nist_standards/prepared.csv", + "bytes": 158546 + }, + "provenance": "datasets/applications/ti_nist_standards/provenance.json", + "reference_predictions": "datasets/applications/ti_nist_standards/reference_predictions.csv" + }, + { + "id": "fe_charging", + "execution": {"device": "cuda:0", "batch_size": 128, "seed": 42, "normalization_dtype": "float64", "inference_backend": {"cuda_matmul_allow_tf32": true, "cudnn_allow_tf32": true}}, + "spectrum_type": "measured", + "reported_spectra": 36, + "models": { + "OS": "app-fe_charging-OS", + "OCN": "app-fe_charging-OCN", + "CN": "app-fe_charging-CN", + "CN2": "app-fe_charging-CN2", + "PSGO": "app-fe_charging-PSGO", + "NNRS": "app-fe_charging-NNRS", + "MOOD": "app-fe_charging-MOOD" + }, + "prepared_input": { + "path": "datasets/applications/fe_charging/prepared.csv", + "bytes": 683839 + }, + "provenance": "datasets/applications/fe_charging/provenance.json", + "reference_predictions": "datasets/applications/fe_charging/reference_predictions.csv" + }, + { + "id": "ni_fe_activation", + "execution": {"device": "cpu", "batch_size": 128, "seed": 42, "normalization_dtype": "float32", "torch_num_threads": 4}, + "spectrum_type": "measured", + "reported_spectra": 8, + "models": { + "OS": "app-ni_fe_activation-OS", + "OCN": "app-ni_fe_activation-OCN", + "CN": "app-ni_fe_activation-CN", + "NNRS": "app-ni_fe_activation-NNRS", + "MOOD": "app-ni_fe_activation-MOOD" + }, + "prepared_input": { + "path": "datasets/applications/ni_fe_activation/prepared.csv", + "bytes": 142096 + }, + "provenance": "datasets/applications/ni_fe_activation/provenance.json", + "reference_predictions": "datasets/applications/ni_fe_activation/reference_predictions.csv", + "series_spectra": 6, + "reference_spectra": 2 + }, + { + "id": "ni_first_sodiation", + "execution": {"device": "cpu", "batch_size": 128, "seed": 42, "normalization_dtype": "float32", "torch_num_threads": 4}, + "spectrum_type": "measured", + "reported_spectra": 6, + "models": { + "OS": "app-ni_first_sodiation-OS", + "OCN": "app-ni_first_sodiation-OCN", + "CN": "app-ni_first_sodiation-CN", + "NNRS": "app-ni_first_sodiation-NNRS", + "MOOD": "app-ni_first_sodiation-MOOD" + }, + "prepared_input": { + "path": "datasets/applications/ni_first_sodiation/prepared.csv", + "bytes": 130459 + }, + "provenance": "datasets/applications/ni_first_sodiation/provenance.json", + "reference_predictions": "datasets/applications/ni_first_sodiation/reference_predictions.csv" + } + ] +} diff --git a/configs/assets.json b/configs/assets.json new file mode 100644 index 0000000000000000000000000000000000000000..d3c362e6f9f41700493abbfba15e77bc694700fe --- /dev/null +++ b/configs/assets.json @@ -0,0 +1,9 @@ +{ + "schema_version": 1, + "provider": "huggingface", + "dataset_repo_id": "zsysuyang/XAS_SPT", + "dataset_revision": "2026-10-24", + "model_repo_id": "zsysuyang/XAS_SPT", + "model_revision": "2026-10-24", + "status": "Data and model assets are provided in separate Hugging Face repositories. Local artifact paths are in registry.json." +} diff --git a/configs/experiments.json b/configs/experiments.json new file mode 100644 index 0000000000000000000000000000000000000000..caf4fff34a889c861914167612e0ca551da95c9b --- /dev/null +++ b/configs/experiments.json @@ -0,0 +1,121 @@ +{ + "schema_version": 1, + "experiments": { + "gaussian": { + "purpose": "Matched Gaussian noise comparison", + "model_ids": [ + "gaussian-expert-metal-OS", + "gaussian-baseline-amformer-metal-OS", + "gaussian-baseline-direct_nn-metal-OS", + "gaussian-baseline-random_forest-metal-OS", + "gaussian-expert-metal-CN", + "gaussian-baseline-amformer-metal-CN", + "gaussian-baseline-direct_nn-metal-CN", + "gaussian-baseline-random_forest-metal-CN", + "gaussian-expert-metal-OCN", + "gaussian-baseline-amformer-metal-OCN", + "gaussian-baseline-direct_nn-metal-OCN", + "gaussian-baseline-random_forest-metal-OCN", + "gaussian-expert-metal-CN2", + "gaussian-baseline-amformer-metal-CN2", + "gaussian-baseline-direct_nn-metal-CN2", + "gaussian-baseline-random_forest-metal-CN2", + "gaussian-expert-metal-PSGO", + "gaussian-baseline-amformer-metal-PSGO", + "gaussian-baseline-direct_nn-metal-PSGO", + "gaussian-baseline-random_forest-metal-PSGO", + "gaussian-expert-metal-NNRS", + "gaussian-baseline-amformer-metal-NNRS", + "gaussian-baseline-direct_nn-metal-NNRS", + "gaussian-baseline-random_forest-metal-NNRS", + "gaussian-expert-metal-MOOD", + "gaussian-baseline-amformer-metal-MOOD", + "gaussian-baseline-direct_nn-metal-MOOD", + "gaussian-baseline-random_forest-metal-MOOD", + "gaussian-expert-oxygen-CN", + "gaussian-baseline-amformer-oxygen-CN", + "gaussian-baseline-direct_nn-oxygen-CN", + "gaussian-baseline-random_forest-oxygen-CN", + "gaussian-expert-oxygen-CN2", + "gaussian-baseline-amformer-oxygen-CN2", + "gaussian-baseline-direct_nn-oxygen-CN2", + "gaussian-baseline-random_forest-oxygen-CN2", + "gaussian-expert-oxygen-PSGO", + "gaussian-baseline-amformer-oxygen-PSGO", + "gaussian-baseline-direct_nn-oxygen-PSGO", + "gaussian-baseline-random_forest-oxygen-PSGO", + "gaussian-expert-oxygen-NNRS", + "gaussian-baseline-amformer-oxygen-NNRS", + "gaussian-baseline-direct_nn-oxygen-NNRS", + "gaussian-baseline-random_forest-oxygen-NNRS", + "gaussian-expert-oxygen-NNOSM", + "gaussian-baseline-amformer-oxygen-NNOSM", + "gaussian-baseline-direct_nn-oxygen-NNOSM", + "gaussian-baseline-random_forest-oxygen-NNOSM" + ] + }, + "bands": { + "purpose": "Fourier-band interventions", + "model_ids": [ + "bands-expert-metal-OS", + "bands-expert-metal-CN", + "bands-expert-metal-OCN", + "bands-expert-metal-CN2", + "bands-expert-metal-PSGO", + "bands-expert-metal-NNRS", + "bands-expert-metal-MOOD", + "bands-expert-oxygen-CN", + "bands-expert-oxygen-CN2", + "bands-expert-oxygen-PSGO", + "bands-expert-oxygen-NNRS", + "bands-expert-oxygen-NNOSM" + ] + }, + "energy_windows": { + "purpose": "Energy-window interventions", + "model_ids": [ + "energy_windows-expert-metal-OS", + "energy_windows-expert-metal-CN", + "energy_windows-expert-metal-CN2", + "energy_windows-expert-oxygen-CN", + "energy_windows-expert-oxygen-CN2" + ] + }, + "uncertainty": { + "purpose": "Monte Carlo dropout", + "model_ids": [ + "uncertainty-expert-metal-OS", + "uncertainty-expert-metal-CN", + "uncertainty-expert-metal-OCN", + "uncertainty-expert-metal-CN2", + "uncertainty-expert-metal-PSGO", + "uncertainty-expert-metal-NNRS", + "uncertainty-expert-metal-MOOD", + "uncertainty-expert-oxygen-CN", + "uncertainty-expert-oxygen-CN2", + "uncertainty-expert-oxygen-PSGO", + "uncertainty-expert-oxygen-NNRS", + "uncertainty-expert-oxygen-NNOSM" + ] + }, + "runtime": { + "purpose": "Model-execution timing", + "model_ids": [ + "runtime-expert-metal-OS", + "runtime-expert-metal-CN", + "runtime-expert-metal-OCN", + "runtime-expert-metal-CN2", + "runtime-expert-metal-PSGO", + "runtime-expert-metal-NNRS", + "runtime-expert-metal-MOOD", + "runtime-expert-oxygen-CN", + "runtime-expert-oxygen-CN2", + "runtime-expert-oxygen-PSGO", + "runtime-expert-oxygen-NNRS", + "runtime-expert-oxygen-NNOSM", + "runtime-joint-metal", + "runtime-joint-oxygen" + ] + } + } +} diff --git a/configs/experiments/app-co_lisa_compounds-CN.yaml b/configs/experiments/app-co_lisa_compounds-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e1a8e5f20b5d623e3823f6efe8b39b0029d24755 --- /dev/null +++ b/configs/experiments/app-co_lisa_compounds-CN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 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+intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-co_lisa_compounds-CN.yaml +metrics_output: outputs/app-co_lisa_compounds-CN/metrics.json +prediction_output_dir: outputs/app-co_lisa_compounds-CN/predictions +artifact_purpose: 'Measured application: co_lisa_compounds' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-co_lisa_compounds-CN2.yaml b/configs/experiments/app-co_lisa_compounds-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..793d0dbd7a1217cef7de4f817691b57079d2c5af --- /dev/null +++ b/configs/experiments/app-co_lisa_compounds-CN2.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 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datasets/applications/co_lisa_compounds/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-co_lisa_compounds-CN2/checkpoints +save_log: runs/app-co_lisa_compounds-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-co_lisa_compounds-CN2.yaml +metrics_output: outputs/app-co_lisa_compounds-CN2/metrics.json +prediction_output_dir: outputs/app-co_lisa_compounds-CN2/predictions +artifact_purpose: 'Measured application: co_lisa_compounds' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-co_lisa_compounds-MOOD.yaml b/configs/experiments/app-co_lisa_compounds-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6882e586c97497c0f02cc5610179acc8b1f8352b --- /dev/null +++ b/configs/experiments/app-co_lisa_compounds-MOOD.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false 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+warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-co_lisa_compounds-MOOD/checkpoints +save_log: runs/app-co_lisa_compounds-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-co_lisa_compounds-MOOD.yaml +metrics_output: outputs/app-co_lisa_compounds-MOOD/metrics.json +prediction_output_dir: outputs/app-co_lisa_compounds-MOOD/predictions +artifact_purpose: 'Measured application: co_lisa_compounds' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-co_lisa_compounds-NNRS.yaml b/configs/experiments/app-co_lisa_compounds-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7d75392ca9ad0badff3f6cf45a1e78f86407f833 --- /dev/null +++ b/configs/experiments/app-co_lisa_compounds-NNRS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT 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+lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-co_lisa_compounds-NNRS.yaml +metrics_output: outputs/app-co_lisa_compounds-NNRS/metrics.json +prediction_output_dir: outputs/app-co_lisa_compounds-NNRS/predictions +artifact_purpose: 'Measured application: co_lisa_compounds' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-co_lisa_compounds-OCN.yaml b/configs/experiments/app-co_lisa_compounds-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2084e7d02ff9e655d6008628615784ea116f6fe7 --- /dev/null +++ b/configs/experiments/app-co_lisa_compounds-OCN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 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'166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/co_lisa_compounds/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-co_lisa_compounds-OCN/checkpoints +save_log: runs/app-co_lisa_compounds-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-co_lisa_compounds-OCN.yaml +metrics_output: outputs/app-co_lisa_compounds-OCN/metrics.json +prediction_output_dir: outputs/app-co_lisa_compounds-OCN/predictions +artifact_purpose: 'Measured application: co_lisa_compounds' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-co_lisa_compounds-OS.yaml b/configs/experiments/app-co_lisa_compounds-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5ed567bf63401269e51ab2d6024ea8cd79ab0a54 --- /dev/null +++ b/configs/experiments/app-co_lisa_compounds-OS.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 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'4': 248 + '5': 773 + '6': 1254 + '7': 241 + '8': 2890 + '9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/co_lisa_compounds/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-co_lisa_compounds-OS/checkpoints +save_log: runs/app-co_lisa_compounds-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-co_lisa_compounds-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/app-co_lisa_compounds-OS/metrics.json +prediction_output_dir: outputs/app-co_lisa_compounds-OS/predictions +artifact_purpose: 'Measured application: co_lisa_compounds' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-co_lisa_compounds-PSGO.yaml b/configs/experiments/app-co_lisa_compounds-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b789cff7b02406e9f3431b6165e962898bfc322c --- /dev/null +++ b/configs/experiments/app-co_lisa_compounds-PSGO.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 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+lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-co_lisa_compounds-PSGO/checkpoints +save_log: runs/app-co_lisa_compounds-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-co_lisa_compounds-PSGO.yaml +metrics_output: outputs/app-co_lisa_compounds-PSGO/metrics.json +prediction_output_dir: outputs/app-co_lisa_compounds-PSGO/predictions +artifact_purpose: 'Measured application: co_lisa_compounds' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-fe_charging-CN.yaml b/configs/experiments/app-fe_charging-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..812d7f48eee2a49e27fbf175243ee7b49a30115a --- /dev/null +++ b/configs/experiments/app-fe_charging-CN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + 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'212': 21 + '227': 15 +data_file: datasets/applications/fe_charging/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-fe_charging-CN/checkpoints +save_log: runs/app-fe_charging-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-fe_charging-CN.yaml +metrics_output: outputs/app-fe_charging-CN/metrics.json +prediction_output_dir: outputs/app-fe_charging-CN/predictions +artifact_purpose: 'Measured application: fe_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-fe_charging-CN2.yaml b/configs/experiments/app-fe_charging-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2b471f3f467f2d85fbab4cae76a6f45e052523cd --- /dev/null +++ b/configs/experiments/app-fe_charging-CN2.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false 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0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-fe_charging-CN2/checkpoints +save_log: runs/app-fe_charging-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-fe_charging-CN2.yaml +metrics_output: outputs/app-fe_charging-CN2/metrics.json +prediction_output_dir: outputs/app-fe_charging-CN2/predictions +artifact_purpose: 'Measured application: fe_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-fe_charging-MOOD.yaml b/configs/experiments/app-fe_charging-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..80de0669bb51e31365d44d0cbb15cd88ed85c66d --- /dev/null +++ b/configs/experiments/app-fe_charging-MOOD.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 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+f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-fe_charging-MOOD/checkpoints +save_log: runs/app-fe_charging-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-fe_charging-MOOD.yaml +metrics_output: outputs/app-fe_charging-MOOD/metrics.json +prediction_output_dir: outputs/app-fe_charging-MOOD/predictions +artifact_purpose: 'Measured application: fe_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-fe_charging-NNRS.yaml b/configs/experiments/app-fe_charging-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..33c6cd59bed3bb6bf7a01a3d0368230ecb724d1f --- /dev/null +++ b/configs/experiments/app-fe_charging-NNRS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 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60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 66 + - 67 + mode: Cls + cnts: + '1': 10581 + '2': 5477 + '3': 310 + '4': 248 + '5': 773 + '6': 1254 + '7': 241 + '8': 2890 + '9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/fe_charging/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-fe_charging-NNRS/checkpoints +save_log: runs/app-fe_charging-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-fe_charging-NNRS.yaml +metrics_output: outputs/app-fe_charging-NNRS/metrics.json +prediction_output_dir: outputs/app-fe_charging-NNRS/predictions +artifact_purpose: 'Measured application: fe_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-fe_charging-OCN.yaml b/configs/experiments/app-fe_charging-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c63b2dab60231e8c860af00c9353ae5b313432bf --- /dev/null +++ b/configs/experiments/app-fe_charging-OCN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: 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+spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-fe_charging-OCN/checkpoints +save_log: runs/app-fe_charging-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-fe_charging-OCN.yaml +metrics_output: outputs/app-fe_charging-OCN/metrics.json +prediction_output_dir: outputs/app-fe_charging-OCN/predictions +artifact_purpose: 'Measured application: fe_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-fe_charging-OS.yaml b/configs/experiments/app-fe_charging-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4fe4ca6035d856a6a10e78b4872a737dea01871f --- /dev/null +++ b/configs/experiments/app-fe_charging-OS.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + 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'169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/fe_charging/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-fe_charging-OS/checkpoints +save_log: runs/app-fe_charging-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-fe_charging-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/app-fe_charging-OS/metrics.json +prediction_output_dir: outputs/app-fe_charging-OS/predictions +artifact_purpose: 'Measured application: fe_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-fe_charging-PSGO.yaml b/configs/experiments/app-fe_charging-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9a9555b28b4289646e7ccbd02a4df94658753588 --- /dev/null +++ b/configs/experiments/app-fe_charging-PSGO.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false 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+weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-fe_charging-PSGO/checkpoints +save_log: runs/app-fe_charging-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-fe_charging-PSGO.yaml +metrics_output: outputs/app-fe_charging-PSGO/metrics.json +prediction_output_dir: outputs/app-fe_charging-PSGO/predictions +artifact_purpose: 'Measured application: fe_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_computed_co_sites-CN.yaml b/configs/experiments/app-lco_computed_co_sites-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..72d882e9510b15800217f0f8a50b071724864f0a --- /dev/null +++ b/configs/experiments/app-lco_computed_co_sites-CN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 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+drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_computed_co_sites-CN/checkpoints +save_log: runs/app-lco_computed_co_sites-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-lco_computed_co_sites-CN.yaml +metrics_output: outputs/app-lco_computed_co_sites-CN/metrics.json +prediction_output_dir: outputs/app-lco_computed_co_sites-CN/predictions +artifact_purpose: 'Computed application: lco_computed_co_sites' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_computed_co_sites-CN2.yaml b/configs/experiments/app-lco_computed_co_sites-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2a86c125ec1501479f5927484579febe5f65ad75 --- /dev/null +++ b/configs/experiments/app-lco_computed_co_sites-CN2.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + 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datasets/applications/lco_computed_co_sites/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_computed_co_sites-CN2/checkpoints +save_log: runs/app-lco_computed_co_sites-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-lco_computed_co_sites-CN2.yaml +metrics_output: outputs/app-lco_computed_co_sites-CN2/metrics.json +prediction_output_dir: outputs/app-lco_computed_co_sites-CN2/predictions +artifact_purpose: 'Computed application: lco_computed_co_sites' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_computed_co_sites-MOOD.yaml b/configs/experiments/app-lco_computed_co_sites-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e1eb37b5d8d6c48976f53cff14d2b5e2c14f9b9a --- /dev/null +++ b/configs/experiments/app-lco_computed_co_sites-MOOD.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: 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128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_computed_co_sites-MOOD/checkpoints +save_log: runs/app-lco_computed_co_sites-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-lco_computed_co_sites-MOOD.yaml +metrics_output: outputs/app-lco_computed_co_sites-MOOD/metrics.json +prediction_output_dir: outputs/app-lco_computed_co_sites-MOOD/predictions +artifact_purpose: 'Computed application: lco_computed_co_sites' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_computed_co_sites-NNRS.yaml b/configs/experiments/app-lco_computed_co_sites-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..22790bfc2158c07c986a384bbe1b0efaf4e106aa --- /dev/null +++ b/configs/experiments/app-lco_computed_co_sites-NNRS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true 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+spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_computed_co_sites-NNRS/checkpoints +save_log: runs/app-lco_computed_co_sites-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-lco_computed_co_sites-NNRS.yaml +metrics_output: outputs/app-lco_computed_co_sites-NNRS/metrics.json +prediction_output_dir: outputs/app-lco_computed_co_sites-NNRS/predictions +artifact_purpose: 'Computed application: lco_computed_co_sites' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_computed_co_sites-OCN.yaml b/configs/experiments/app-lco_computed_co_sites-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bd58a6e367e0a6a8fdc093616eabd60d37293a22 --- /dev/null +++ b/configs/experiments/app-lco_computed_co_sites-OCN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 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+out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_computed_co_sites-OCN/checkpoints +save_log: runs/app-lco_computed_co_sites-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-lco_computed_co_sites-OCN.yaml +metrics_output: outputs/app-lco_computed_co_sites-OCN/metrics.json +prediction_output_dir: outputs/app-lco_computed_co_sites-OCN/predictions +artifact_purpose: 'Computed application: lco_computed_co_sites' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_computed_co_sites-OS.yaml b/configs/experiments/app-lco_computed_co_sites-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f69f006e7928cc235244224ab82ed215d7b05bda --- /dev/null +++ b/configs/experiments/app-lco_computed_co_sites-OS.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + 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datasets/applications/lco_computed_co_sites/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_computed_co_sites-OS/checkpoints +save_log: runs/app-lco_computed_co_sites-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-lco_computed_co_sites-OS.yaml +metrics_output: outputs/app-lco_computed_co_sites-OS/metrics.json +prediction_output_dir: outputs/app-lco_computed_co_sites-OS/predictions +artifact_purpose: 'Computed application: lco_computed_co_sites' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_computed_co_sites-PSGO.yaml b/configs/experiments/app-lco_computed_co_sites-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5f0098695d893167abe56431c06478048c1de9f8 --- /dev/null +++ b/configs/experiments/app-lco_computed_co_sites-PSGO.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false 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808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/lco_computed_co_sites/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_computed_co_sites-PSGO/checkpoints +save_log: runs/app-lco_computed_co_sites-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-lco_computed_co_sites-PSGO.yaml +metrics_output: outputs/app-lco_computed_co_sites-PSGO/metrics.json +prediction_output_dir: outputs/app-lco_computed_co_sites-PSGO/predictions +artifact_purpose: 'Computed application: lco_computed_co_sites' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-lco_measured_charging-OS.yaml b/configs/experiments/app-lco_measured_charging-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1e5b7b61ff32d81480915b1b86c861269b1ccb41 --- /dev/null +++ b/configs/experiments/app-lco_measured_charging-OS.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 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+lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-lco_measured_charging-OS/checkpoints +save_log: runs/app-lco_measured_charging-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-lco_measured_charging-OS.yaml +metrics_output: outputs/app-lco_measured_charging-OS/metrics.json +prediction_output_dir: outputs/app-lco_measured_charging-OS/predictions +artifact_purpose: 'Measured application: lco_measured_charging' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_fe_activation-CN.yaml b/configs/experiments/app-ni_fe_activation-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..405747085018611342f10c844f36ecaf9495d5df --- /dev/null +++ b/configs/experiments/app-ni_fe_activation-CN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + 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'198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/ni_fe_activation/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_fe_activation-CN/checkpoints +save_log: runs/app-ni_fe_activation-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ni_fe_activation-CN.yaml +metrics_output: outputs/app-ni_fe_activation-CN/metrics.json +prediction_output_dir: outputs/app-ni_fe_activation-CN/predictions +artifact_purpose: 'Measured application: ni_fe_activation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_fe_activation-MOOD.yaml b/configs/experiments/app-ni_fe_activation-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4feb9ebeca89b0a8d648d2921f5eec472c361677 --- /dev/null +++ b/configs/experiments/app-ni_fe_activation-MOOD.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + 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'9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/ni_fe_activation/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_fe_activation-MOOD/checkpoints +save_log: runs/app-ni_fe_activation-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-ni_fe_activation-MOOD.yaml +metrics_output: outputs/app-ni_fe_activation-MOOD/metrics.json +prediction_output_dir: outputs/app-ni_fe_activation-MOOD/predictions +artifact_purpose: 'Measured application: ni_fe_activation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_fe_activation-NNRS.yaml b/configs/experiments/app-ni_fe_activation-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c6642054fd709d0aedd05a68f7cfb7ff8b5386b3 --- /dev/null +++ b/configs/experiments/app-ni_fe_activation-NNRS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + 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+spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_fe_activation-NNRS/checkpoints +save_log: runs/app-ni_fe_activation-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-ni_fe_activation-NNRS.yaml +metrics_output: outputs/app-ni_fe_activation-NNRS/metrics.json +prediction_output_dir: outputs/app-ni_fe_activation-NNRS/predictions +artifact_purpose: 'Measured application: ni_fe_activation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_fe_activation-OCN.yaml b/configs/experiments/app-ni_fe_activation-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0f5787e47d5c3ec80aad34f575afcb91966b4569 --- /dev/null +++ b/configs/experiments/app-ni_fe_activation-OCN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 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'164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/ni_fe_activation/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_fe_activation-OCN/checkpoints +save_log: runs/app-ni_fe_activation-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ni_fe_activation-OCN.yaml +metrics_output: outputs/app-ni_fe_activation-OCN/metrics.json +prediction_output_dir: outputs/app-ni_fe_activation-OCN/predictions +artifact_purpose: 'Measured application: ni_fe_activation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_fe_activation-OS.yaml b/configs/experiments/app-ni_fe_activation-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..eba00c701df6cb21d2864aac57553034b6aae796 --- /dev/null +++ b/configs/experiments/app-ni_fe_activation-OS.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 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+ '4': 248 + '5': 773 + '6': 1254 + '7': 241 + '8': 2890 + '9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/ni_fe_activation/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_fe_activation-OS/checkpoints +save_log: runs/app-ni_fe_activation-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ni_fe_activation-OS.yaml +metrics_output: outputs/app-ni_fe_activation-OS/metrics.json +prediction_output_dir: outputs/app-ni_fe_activation-OS/predictions +artifact_purpose: 'Measured application: ni_fe_activation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_first_sodiation-CN.yaml b/configs/experiments/app-ni_first_sodiation-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..63ed25ac23b21a80279949f74aee0c81a1117408 --- /dev/null +++ b/configs/experiments/app-ni_first_sodiation-CN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: 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+stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_first_sodiation-CN/checkpoints +save_log: runs/app-ni_first_sodiation-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ni_first_sodiation-CN.yaml +metrics_output: outputs/app-ni_first_sodiation-CN/metrics.json +prediction_output_dir: outputs/app-ni_first_sodiation-CN/predictions +artifact_purpose: 'Measured application: ni_first_sodiation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_first_sodiation-MOOD.yaml b/configs/experiments/app-ni_first_sodiation-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9e2d4864a0c38876ae48d04fc3e4aac30df19e7a --- /dev/null +++ b/configs/experiments/app-ni_first_sodiation-MOOD.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 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+ '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/ni_first_sodiation/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_first_sodiation-MOOD/checkpoints +save_log: runs/app-ni_first_sodiation-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-ni_first_sodiation-MOOD.yaml +metrics_output: outputs/app-ni_first_sodiation-MOOD/metrics.json +prediction_output_dir: outputs/app-ni_first_sodiation-MOOD/predictions +artifact_purpose: 'Measured application: ni_first_sodiation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_first_sodiation-NNRS.yaml b/configs/experiments/app-ni_first_sodiation-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0c0a69734f3257b804ef968e3a4dfc02d3b9d697 --- /dev/null +++ b/configs/experiments/app-ni_first_sodiation-NNRS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true 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+branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/app-ni_first_sodiation-NNRS.yaml +metrics_output: outputs/app-ni_first_sodiation-NNRS/metrics.json +prediction_output_dir: outputs/app-ni_first_sodiation-NNRS/predictions +artifact_purpose: 'Measured application: ni_first_sodiation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_first_sodiation-OCN.yaml b/configs/experiments/app-ni_first_sodiation-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a2e26b655838b655a5140c32a143fbfe961672cb --- /dev/null +++ b/configs/experiments/app-ni_first_sodiation-OCN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_first_sodiation-OCN/checkpoints +save_log: runs/app-ni_first_sodiation-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ni_first_sodiation-OCN.yaml +metrics_output: outputs/app-ni_first_sodiation-OCN/metrics.json +prediction_output_dir: outputs/app-ni_first_sodiation-OCN/predictions +artifact_purpose: 'Measured application: ni_first_sodiation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ni_first_sodiation-OS.yaml b/configs/experiments/app-ni_first_sodiation-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bd10b8709d672bfdec07f47dc6cb1cae1bba6e80 --- /dev/null +++ b/configs/experiments/app-ni_first_sodiation-OS.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 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'164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/applications/ni_first_sodiation/prepared.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ni_first_sodiation-OS/checkpoints +save_log: runs/app-ni_first_sodiation-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ni_first_sodiation-OS.yaml +metrics_output: outputs/app-ni_first_sodiation-OS/metrics.json +prediction_output_dir: outputs/app-ni_first_sodiation-OS/predictions +artifact_purpose: 'Measured application: ni_first_sodiation' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ti_nist_standards-CN.yaml b/configs/experiments/app-ti_nist_standards-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..dfd6605b2250413da84efdad0663f39a550f7541 --- /dev/null +++ b/configs/experiments/app-ti_nist_standards-CN.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST 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+allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ti_nist_standards-CN/checkpoints +save_log: runs/app-ti_nist_standards-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ti_nist_standards-CN.yaml +metrics_output: outputs/app-ti_nist_standards-CN/metrics.json +prediction_output_dir: outputs/app-ti_nist_standards-CN/predictions +artifact_purpose: 'Measured application: ti_nist_standards' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/app-ti_nist_standards-OS.yaml b/configs/experiments/app-ti_nist_standards-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..99f93fe4d4e6eb813d3d125c2668cd9608e35d95 --- /dev/null +++ b/configs/experiments/app-ti_nist_standards-OS.yaml @@ -0,0 +1,528 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 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+stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/app-ti_nist_standards-OS/checkpoints +save_log: runs/app-ti_nist_standards-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/app-ti_nist_standards-OS.yaml +metrics_output: outputs/app-ti_nist_standards-OS/metrics.json +prediction_output_dir: outputs/app-ti_nist_standards-OS/predictions +artifact_purpose: 'Measured application: ti_nist_standards' +inference_only: true +input_format: prepared_long_csv diff --git a/configs/experiments/bands-expert-metal-CN.yaml b/configs/experiments/bands-expert-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6c9f6a2393b7b16078c93163c2781ebabb6a90a1 --- /dev/null +++ b/configs/experiments/bands-expert-metal-CN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 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+warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-metal-CN2/checkpoints +save_log: runs/bands-expert-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/bands-expert-metal-CN2.yaml +metrics_output: outputs/bands-expert-metal-CN2/metrics.json +prediction_output_dir: outputs/bands-expert-metal-CN2/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-metal-MOOD.yaml b/configs/experiments/bands-expert-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..708c9a0eb9dce7d56a0f1d74b956c2f5f5219466 --- /dev/null +++ b/configs/experiments/bands-expert-metal-MOOD.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true 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+drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-metal-MOOD/checkpoints +save_log: runs/bands-expert-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/bands-expert-metal-MOOD.yaml +metrics_output: outputs/bands-expert-metal-MOOD/metrics.json +prediction_output_dir: outputs/bands-expert-metal-MOOD/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-metal-NNRS.yaml b/configs/experiments/bands-expert-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ab0be779f6545f60590229a43ed950829a2b45a4 --- /dev/null +++ b/configs/experiments/bands-expert-metal-NNRS.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + 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'198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-metal-NNRS/checkpoints +save_log: runs/bands-expert-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/bands-expert-metal-NNRS.yaml +metrics_output: outputs/bands-expert-metal-NNRS/metrics.json +prediction_output_dir: outputs/bands-expert-metal-NNRS/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-metal-OCN.yaml b/configs/experiments/bands-expert-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3db9b2d8483e81f3c8add84699346ca860622644 --- /dev/null +++ b/configs/experiments/bands-expert-metal-OCN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: 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+save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-metal-OCN/checkpoints +save_log: runs/bands-expert-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/bands-expert-metal-OCN.yaml +metrics_output: outputs/bands-expert-metal-OCN/metrics.json +prediction_output_dir: outputs/bands-expert-metal-OCN/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-metal-OS.yaml b/configs/experiments/bands-expert-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5f9d61a4a617bf89aa873754a8c130e784b9badb --- /dev/null +++ b/configs/experiments/bands-expert-metal-OS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 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+lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-metal-OS/checkpoints +save_log: runs/bands-expert-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/bands-expert-metal-OS.yaml +metrics_output: outputs/bands-expert-metal-OS/metrics.json +prediction_output_dir: outputs/bands-expert-metal-OS/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-metal-PSGO.yaml b/configs/experiments/bands-expert-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4ad2a3c77d87db087f7dcbda617929aed5f4a5b2 --- /dev/null +++ b/configs/experiments/bands-expert-metal-PSGO.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 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'169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-metal-PSGO/checkpoints +save_log: runs/bands-expert-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/bands-expert-metal-PSGO.yaml +metrics_output: outputs/bands-expert-metal-PSGO/metrics.json +prediction_output_dir: outputs/bands-expert-metal-PSGO/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-oxygen-CN.yaml b/configs/experiments/bands-expert-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..97601f51854de6d9bcc69b67437a9fdcfeab4913 --- /dev/null +++ b/configs/experiments/bands-expert-oxygen-CN.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + 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60 + - 61 + mode: Cls + cnts: + '1.0': 12033 + '2.0': 4834 + '3.0': 168 + '4.0': 354 + '5.0': 653 + '6.0': 1373 + '7.0': 311 + '8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-oxygen-CN/checkpoints +save_log: runs/bands-expert-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/bands-expert-oxygen-CN.yaml +metrics_output: outputs/bands-expert-oxygen-CN/metrics.json +prediction_output_dir: outputs/bands-expert-oxygen-CN/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-oxygen-CN2.yaml b/configs/experiments/bands-expert-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fdd9845cc3206f93c22ad8522221b9e914d6c569 --- /dev/null +++ b/configs/experiments/bands-expert-oxygen-CN2.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: 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Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-oxygen-NNOSM.yaml b/configs/experiments/bands-expert-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1511042e86a1b7971a5149140664be1a374b89d8 --- /dev/null +++ b/configs/experiments/bands-expert-oxygen-NNOSM.yaml @@ -0,0 +1,494 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 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+branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-oxygen-NNOSM/checkpoints +save_log: runs/bands-expert-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/bands-expert-oxygen-NNOSM.yaml +metrics_output: outputs/bands-expert-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/bands-expert-oxygen-NNOSM/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-oxygen-NNRS.yaml b/configs/experiments/bands-expert-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..069640c690c7b2a490d4fd785ad14370f2e1887a --- /dev/null +++ b/configs/experiments/bands-expert-oxygen-NNRS.yaml @@ -0,0 +1,494 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: 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+spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/bands-expert-oxygen-NNRS.yaml +metrics_output: outputs/bands-expert-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/bands-expert-oxygen-NNRS/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/bands-expert-oxygen-PSGO.yaml b/configs/experiments/bands-expert-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..41ffa3e403741a257c1dbbc505fa9c2e627afb3c --- /dev/null +++ b/configs/experiments/bands-expert-oxygen-PSGO.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + 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'166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/bands-expert-oxygen-PSGO/checkpoints +save_log: runs/bands-expert-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/bands-expert-oxygen-PSGO.yaml +metrics_output: outputs/bands-expert-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/bands-expert-oxygen-PSGO/predictions +artifact_purpose: Fourier-band interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/energy_windows-expert-metal-CN.yaml b/configs/experiments/energy_windows-expert-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e4d91d676d2e840288b983cd9254786b591bbbad --- /dev/null +++ b/configs/experiments/energy_windows-expert-metal-CN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 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false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/energy_windows-expert-metal-CN/checkpoints +save_log: runs/energy_windows-expert-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/energy_windows-expert-metal-CN.yaml +metrics_output: outputs/energy_windows-expert-metal-CN/metrics.json +prediction_output_dir: outputs/energy_windows-expert-metal-CN/predictions +artifact_purpose: Energy-window interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/energy_windows-expert-metal-CN2.yaml b/configs/experiments/energy_windows-expert-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b79c44fd9a01b601f78d74b8ea4ffb349310f8ab --- /dev/null +++ b/configs/experiments/energy_windows-expert-metal-CN2.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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+spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/energy_windows-expert-metal-CN2/checkpoints +save_log: runs/energy_windows-expert-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/energy_windows-expert-metal-CN2.yaml +metrics_output: outputs/energy_windows-expert-metal-CN2/metrics.json +prediction_output_dir: outputs/energy_windows-expert-metal-CN2/predictions +artifact_purpose: Energy-window interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/energy_windows-expert-metal-OS.yaml b/configs/experiments/energy_windows-expert-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f2ce0b6a1b718afa18086d275c1b8e01eb8521da --- /dev/null +++ b/configs/experiments/energy_windows-expert-metal-OS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 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+f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/energy_windows-expert-metal-OS/checkpoints +save_log: runs/energy_windows-expert-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/energy_windows-expert-metal-OS.yaml +metrics_output: outputs/energy_windows-expert-metal-OS/metrics.json +prediction_output_dir: outputs/energy_windows-expert-metal-OS/predictions +artifact_purpose: Energy-window interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/energy_windows-expert-oxygen-CN.yaml b/configs/experiments/energy_windows-expert-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2536e174f0e91d57eb7a083a3b72717c4410c0d1 --- /dev/null +++ b/configs/experiments/energy_windows-expert-oxygen-CN.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + 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+save_folder: runs/energy_windows-expert-oxygen-CN2/checkpoints +save_log: runs/energy_windows-expert-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/energy_windows-expert-oxygen-CN2.yaml +metrics_output: outputs/energy_windows-expert-oxygen-CN2/metrics.json +prediction_output_dir: outputs/energy_windows-expert-oxygen-CN2/predictions +artifact_purpose: Energy-window interventions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-metal-CN.yaml b/configs/experiments/gaussian-baseline-amformer-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..812f8ce6b027ce13c10503025a2e5db23f7bfab5 --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-metal-CN.yaml @@ -0,0 +1,501 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 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+min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-metal-CN/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-metal-CN/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-metal-CN2.yaml b/configs/experiments/gaussian-baseline-amformer-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b4555df78dc7e1776f00bb1fb9e1c2eb80067180 --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-metal-CN2.yaml @@ -0,0 +1,501 @@ +ckpt_strict: true +exp_name: TEST 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+calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-amformer-metal-CN2/checkpoints +save_log: runs/gaussian-baseline-amformer-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-metal-CN2/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-metal-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-metal-MOOD.yaml b/configs/experiments/gaussian-baseline-amformer-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a70127a133422ec0fa1d3732aab643e734d172da --- 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+evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-amformer-metal-MOOD/checkpoints +save_log: runs/gaussian-baseline-amformer-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-metal-MOOD/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-metal-MOOD/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-metal-NNRS.yaml b/configs/experiments/gaussian-baseline-amformer-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e7e5704b3244041951104a2e871edeaf38957efd --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-metal-NNRS.yaml @@ -0,0 +1,501 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 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7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-amformer-metal-NNRS/checkpoints +save_log: runs/gaussian-baseline-amformer-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-metal-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-metal-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-metal-OCN.yaml b/configs/experiments/gaussian-baseline-amformer-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e673ac7286930a79d2e4ae60a1436ac5700af294 --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-metal-OCN.yaml @@ -0,0 +1,501 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 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outputs/gaussian-baseline-amformer-metal-OCN/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-metal-OS.yaml b/configs/experiments/gaussian-baseline-amformer-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..88c0864093a7d4649fd8e37b22ae7c4066a0059e --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-metal-OS.yaml @@ -0,0 +1,501 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer 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+eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-metal-OS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-metal-OS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-metal-PSGO.yaml b/configs/experiments/gaussian-baseline-amformer-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..796bcf47d7f234400c3a048cd6198f07e278d260 --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-metal-PSGO.yaml @@ -0,0 +1,501 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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+spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-amformer-metal-PSGO/checkpoints +save_log: runs/gaussian-baseline-amformer-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-metal-PSGO/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-metal-PSGO/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-oxygen-CN.yaml b/configs/experiments/gaussian-baseline-amformer-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d8720b61812bdd5535dc46c752f92eaf5e6401f8 --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-oxygen-CN.yaml @@ -0,0 +1,464 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 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+split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-amformer-oxygen-CN2/checkpoints +save_log: runs/gaussian-baseline-amformer-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-oxygen-CN2/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-oxygen-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-oxygen-NNOSM.yaml b/configs/experiments/gaussian-baseline-amformer-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c3a19c3eda6e7abd62629a213ef8b16a8fdca50f --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-oxygen-NNOSM.yaml @@ -0,0 +1,464 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal 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outputs/gaussian-baseline-amformer-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-oxygen-NNOSM/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-oxygen-NNRS.yaml b/configs/experiments/gaussian-baseline-amformer-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..dfb46981199be5241ee7aa8dd08fe2bbe88d6944 --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-oxygen-NNRS.yaml @@ -0,0 +1,464 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true 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+e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-amformer-oxygen-NNRS/checkpoints +save_log: runs/gaussian-baseline-amformer-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-oxygen-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-amformer-oxygen-PSGO.yaml b/configs/experiments/gaussian-baseline-amformer-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a615788bfcbd5c1e521cfda6ccae2645fa6fb646 --- /dev/null +++ b/configs/experiments/gaussian-baseline-amformer-oxygen-PSGO.yaml @@ -0,0 +1,464 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 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cnts: + '1.0': 12033 + '2.0': 4834 + '3.0': 168 + '4.0': 354 + '5.0': 653 + '6.0': 1373 + '7.0': 311 + '8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-amformer-oxygen-PSGO/checkpoints +save_log: runs/gaussian-baseline-amformer-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-amformer-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-amformer-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/gaussian-baseline-amformer-oxygen-PSGO/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-metal-CN.yaml b/configs/experiments/gaussian-baseline-direct_nn-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..05b273111d578cd8f2525d92297aacf84765da9f --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-metal-CN.yaml @@ -0,0 +1,519 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + 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datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-metal-CN/checkpoints +save_log: runs/gaussian-baseline-direct_nn-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.15 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 76179 +config: configs/experiments/gaussian-baseline-direct_nn-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-metal-CN/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-metal-CN/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-metal-CN2.yaml b/configs/experiments/gaussian-baseline-direct_nn-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4f7093ff6795cea2cef50e21e3b08ea7ec582e1c --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-metal-CN2.yaml @@ -0,0 +1,519 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam 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+batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-metal-CN2/checkpoints +save_log: runs/gaussian-baseline-direct_nn-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 77349 +config: configs/experiments/gaussian-baseline-direct_nn-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-metal-CN2/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-metal-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-metal-MOOD.yaml b/configs/experiments/gaussian-baseline-direct_nn-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e51724d97e837bc18d3b68339f58b7d0cffc2b0d --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-metal-MOOD.yaml @@ -0,0 +1,522 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: 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+spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-metal-MOOD/checkpoints +save_log: runs/gaussian-baseline-direct_nn-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.6956286226510517 +regression_target_std: 0.14417449389347123 +regression_statistics_source: training_split_only +model_num_parameters: 75919 +config: configs/experiments/gaussian-baseline-direct_nn-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-metal-MOOD/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-metal-MOOD/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-metal-NNRS.yaml b/configs/experiments/gaussian-baseline-direct_nn-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d4096b4ec08c28b05903fb1a428caaf41e91c7a7 --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-metal-NNRS.yaml @@ -0,0 +1,522 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 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0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-metal-NNRS/checkpoints +save_log: runs/gaussian-baseline-direct_nn-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.06297209788925057 +regression_target_std: 0.04554101812618681 +regression_statistics_source: training_split_only +model_num_parameters: 75919 +config: configs/experiments/gaussian-baseline-direct_nn-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-metal-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-metal-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-metal-OCN.yaml b/configs/experiments/gaussian-baseline-direct_nn-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..cbf55de44b196920d008df4c5aa8600d2ea39b91 --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-metal-OCN.yaml @@ -0,0 +1,519 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 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+test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-metal-OCN/checkpoints +save_log: runs/gaussian-baseline-direct_nn-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.15 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 76179 +config: configs/experiments/gaussian-baseline-direct_nn-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-metal-OCN/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-metal-OCN/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-metal-OS.yaml b/configs/experiments/gaussian-baseline-direct_nn-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..799d54a687c21c9faf1b066c41116a116b65e59a --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-metal-OS.yaml @@ -0,0 +1,519 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 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5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-metal-PSGO/checkpoints +save_log: runs/gaussian-baseline-direct_nn-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 80274 +config: configs/experiments/gaussian-baseline-direct_nn-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-metal-PSGO/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-metal-PSGO/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-oxygen-CN.yaml b/configs/experiments/gaussian-baseline-direct_nn-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7198d8f8e0a67f9b10212df0e6f45b6fdc64c60a --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-oxygen-CN.yaml @@ -0,0 +1,482 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true 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'59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-oxygen-CN/checkpoints +save_log: runs/gaussian-baseline-direct_nn-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 75464 +config: configs/experiments/gaussian-baseline-direct_nn-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-oxygen-CN/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-oxygen-CN/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-oxygen-CN2.yaml b/configs/experiments/gaussian-baseline-direct_nn-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..51f7263361026303e1188a834066ec25c675337f --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-oxygen-CN2.yaml @@ -0,0 +1,482 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: 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+residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-oxygen-CN2/checkpoints +save_log: runs/gaussian-baseline-direct_nn-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 76894 +config: configs/experiments/gaussian-baseline-direct_nn-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-oxygen-CN2/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-oxygen-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-oxygen-NNOSM.yaml b/configs/experiments/gaussian-baseline-direct_nn-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fc85b0d45fa6c1d89b56b55b594cd019c16a044d --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-oxygen-NNOSM.yaml @@ -0,0 +1,485 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + 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'164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-oxygen-NNOSM/checkpoints +save_log: runs/gaussian-baseline-direct_nn-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.3544917085669193 +regression_target_std: 0.6995715911464618 +regression_statistics_source: training_split_only +model_num_parameters: 75139 +config: configs/experiments/gaussian-baseline-direct_nn-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-oxygen-NNOSM/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-oxygen-NNRS.yaml b/configs/experiments/gaussian-baseline-direct_nn-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..cc3d3f89822661b5245b999c156b75677a2c8730 --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-oxygen-NNRS.yaml @@ -0,0 +1,485 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + 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+dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-oxygen-NNRS/checkpoints +save_log: runs/gaussian-baseline-direct_nn-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.11656018220897742 +regression_target_std: 0.07227841900213186 +regression_statistics_source: training_split_only +model_num_parameters: 75139 +config: configs/experiments/gaussian-baseline-direct_nn-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-oxygen-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-direct_nn-oxygen-PSGO.yaml b/configs/experiments/gaussian-baseline-direct_nn-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..091d9e3e20471f8cf88a3946926f33001eef011f --- /dev/null +++ b/configs/experiments/gaussian-baseline-direct_nn-oxygen-PSGO.yaml @@ -0,0 +1,482 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + 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'164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-direct_nn-oxygen-PSGO/checkpoints +save_log: runs/gaussian-baseline-direct_nn-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 79104 +config: configs/experiments/gaussian-baseline-direct_nn-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-direct_nn-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/gaussian-baseline-direct_nn-oxygen-PSGO/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-baseline-random_forest-metal-CN.yaml b/configs/experiments/gaussian-baseline-random_forest-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6ae27302d0ff0605b1964ef47bb2d95dd9cf8022 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-metal-CN.yaml @@ -0,0 +1,497 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 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+evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-random_forest-metal-CN/checkpoints +save_log: runs/gaussian-baseline-random_forest-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-random_forest-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-metal-CN/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-metal-CN/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-metal-CN2.yaml b/configs/experiments/gaussian-baseline-random_forest-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..77d1c457cf0c9c655faf722ca14cc74cd0a4ef99 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-metal-CN2.yaml @@ -0,0 +1,497 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: 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datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-random_forest-metal-CN2/checkpoints +save_log: runs/gaussian-baseline-random_forest-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-random_forest-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-metal-CN2/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-metal-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-metal-MOOD.yaml b/configs/experiments/gaussian-baseline-random_forest-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9c7ab8f8868e3f9d6ef1fb2deccad1a5a4c6754c --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-metal-MOOD.yaml @@ -0,0 +1,497 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 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0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-random_forest-metal-MOOD/checkpoints +save_log: runs/gaussian-baseline-random_forest-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-random_forest-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-metal-MOOD/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-metal-MOOD/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-metal-NNRS.yaml b/configs/experiments/gaussian-baseline-random_forest-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a0285c4afbd9f853b8e09bdc0976dfa2cbbe88bd --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-metal-NNRS.yaml @@ -0,0 +1,497 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 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+metrics_output: outputs/gaussian-baseline-random_forest-metal-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-metal-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-metal-OCN.yaml b/configs/experiments/gaussian-baseline-random_forest-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6ccead4634369ce1c9e030c8141a95b85156f006 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-metal-OCN.yaml @@ -0,0 +1,497 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 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+config: configs/experiments/gaussian-baseline-random_forest-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-metal-OCN/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-metal-OCN/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-metal-OS.yaml b/configs/experiments/gaussian-baseline-random_forest-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c20c5a1f3270494e80e0d877a025ba88570d7763 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-metal-OS.yaml @@ -0,0 +1,497 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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+num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-random_forest-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-metal-OS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-metal-OS/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-metal-PSGO.yaml b/configs/experiments/gaussian-baseline-random_forest-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c6b9cd94a6a5760d30cc51d11e3d75318fe5db97 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-metal-PSGO.yaml @@ -0,0 +1,497 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true 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+save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-random_forest-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-oxygen-CN/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-oxygen-CN/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-oxygen-CN2.yaml b/configs/experiments/gaussian-baseline-random_forest-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e9654cbddee73cd486377e2b78501ba1552d8fb7 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-oxygen-CN2.yaml @@ -0,0 +1,460 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + 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18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-random_forest-oxygen-CN2/checkpoints +save_log: runs/gaussian-baseline-random_forest-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-random_forest-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-oxygen-CN2/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-oxygen-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-oxygen-NNOSM.yaml b/configs/experiments/gaussian-baseline-random_forest-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..331131f23defeda9c81d2b82642a351f32ec9e05 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-oxygen-NNOSM.yaml @@ -0,0 +1,460 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + 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outputs/gaussian-baseline-random_forest-oxygen-NNOSM/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-oxygen-NNRS.yaml b/configs/experiments/gaussian-baseline-random_forest-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d2763d1a975743601af7b9ff6acfb6a86775ff95 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-oxygen-NNRS.yaml @@ -0,0 +1,460 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 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configs/experiments/gaussian-baseline-random_forest-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-oxygen-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-baseline-random_forest-oxygen-PSGO.yaml b/configs/experiments/gaussian-baseline-random_forest-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..421c38e37625fbb88be6c986eb40de2c7ce013d7 --- /dev/null +++ b/configs/experiments/gaussian-baseline-random_forest-oxygen-PSGO.yaml @@ -0,0 +1,460 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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+start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-baseline-random_forest-oxygen-PSGO/checkpoints +save_log: runs/gaussian-baseline-random_forest-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/experiments/gaussian-baseline-random_forest-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/gaussian-baseline-random_forest-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/gaussian-baseline-random_forest-oxygen-PSGO/predictions +artifact_purpose: Matched Gaussian noise comparison diff --git a/configs/experiments/gaussian-expert-metal-CN.yaml b/configs/experiments/gaussian-expert-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1673ab4384e700b19c2c5dc3b2a2e5740194f317 --- /dev/null +++ b/configs/experiments/gaussian-expert-metal-CN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + 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'15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-metal-CN/checkpoints +save_log: runs/gaussian-expert-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/gaussian-expert-metal-CN.yaml +metrics_output: outputs/gaussian-expert-metal-CN/metrics.json +prediction_output_dir: outputs/gaussian-expert-metal-CN/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-metal-CN2.yaml b/configs/experiments/gaussian-expert-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2a27ac2492bf3858ec6b8cfa0cf8f8e8b4d73026 --- /dev/null +++ b/configs/experiments/gaussian-expert-metal-CN2.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 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13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-metal-CN2/checkpoints +save_log: runs/gaussian-expert-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/gaussian-expert-metal-CN2.yaml +metrics_output: outputs/gaussian-expert-metal-CN2/metrics.json +prediction_output_dir: outputs/gaussian-expert-metal-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-metal-MOOD.yaml b/configs/experiments/gaussian-expert-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d65ef8db513183c92be1720c70bb9185636f19e1 --- /dev/null +++ b/configs/experiments/gaussian-expert-metal-MOOD.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 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+mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/gaussian-expert-metal-MOOD.yaml +metrics_output: outputs/gaussian-expert-metal-MOOD/metrics.json +prediction_output_dir: outputs/gaussian-expert-metal-MOOD/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-metal-NNRS.yaml b/configs/experiments/gaussian-expert-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..539b757b705a12ac9adc260afffe820af8740b8e --- /dev/null +++ b/configs/experiments/gaussian-expert-metal-NNRS.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 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+epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-metal-NNRS/checkpoints +save_log: runs/gaussian-expert-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/gaussian-expert-metal-NNRS.yaml +metrics_output: outputs/gaussian-expert-metal-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-expert-metal-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-metal-OCN.yaml b/configs/experiments/gaussian-expert-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..35a11ab7df6a860d6be2c7347ca68653c8a84fb4 --- /dev/null +++ b/configs/experiments/gaussian-expert-metal-OCN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true 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10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-metal-OCN/checkpoints +save_log: runs/gaussian-expert-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/gaussian-expert-metal-OCN.yaml +metrics_output: outputs/gaussian-expert-metal-OCN/metrics.json +prediction_output_dir: outputs/gaussian-expert-metal-OCN/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-metal-OS.yaml b/configs/experiments/gaussian-expert-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9851e3a956a6cf5d51060c5ba6d9f1664811c3b2 --- /dev/null +++ b/configs/experiments/gaussian-expert-metal-OS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 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'164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-metal-OS/checkpoints +save_log: runs/gaussian-expert-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/gaussian-expert-metal-OS.yaml +metrics_output: outputs/gaussian-expert-metal-OS/metrics.json +prediction_output_dir: outputs/gaussian-expert-metal-OS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-metal-PSGO.yaml b/configs/experiments/gaussian-expert-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2a222dd2aaef8f32e02813aef739171957cd6d79 --- /dev/null +++ b/configs/experiments/gaussian-expert-metal-PSGO.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 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cnts: + '1': 10581 + '2': 5477 + '3': 310 + '4': 248 + '5': 773 + '6': 1254 + '7': 241 + '8': 2890 + '9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-metal-PSGO/checkpoints +save_log: runs/gaussian-expert-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/gaussian-expert-metal-PSGO.yaml +metrics_output: outputs/gaussian-expert-metal-PSGO/metrics.json +prediction_output_dir: outputs/gaussian-expert-metal-PSGO/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-oxygen-CN.yaml b/configs/experiments/gaussian-expert-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..409cc361dae630f276b4d062027fa725de9aec84 --- /dev/null +++ b/configs/experiments/gaussian-expert-oxygen-CN.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: 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+artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-oxygen-CN2.yaml b/configs/experiments/gaussian-expert-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9a27e59820c6c2d8a61e00db1a32cc49e140962a --- /dev/null +++ b/configs/experiments/gaussian-expert-oxygen-CN2.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 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+lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-oxygen-CN2/checkpoints +save_log: runs/gaussian-expert-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/gaussian-expert-oxygen-CN2.yaml +metrics_output: outputs/gaussian-expert-oxygen-CN2/metrics.json +prediction_output_dir: outputs/gaussian-expert-oxygen-CN2/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-oxygen-NNOSM.yaml b/configs/experiments/gaussian-expert-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..950ea51e18f76a2ca614bc49920b47e23be0a6a9 --- /dev/null +++ b/configs/experiments/gaussian-expert-oxygen-NNOSM.yaml @@ -0,0 +1,494 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + 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+f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-oxygen-NNOSM/checkpoints +save_log: runs/gaussian-expert-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/gaussian-expert-oxygen-NNOSM.yaml +metrics_output: outputs/gaussian-expert-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/gaussian-expert-oxygen-NNOSM/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-oxygen-NNRS.yaml b/configs/experiments/gaussian-expert-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..444cdc07169d8051ef85410027314ca53cd43a4a --- /dev/null +++ b/configs/experiments/gaussian-expert-oxygen-NNRS.yaml @@ -0,0 +1,494 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + 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'166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-oxygen-NNRS/checkpoints +save_log: runs/gaussian-expert-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/gaussian-expert-oxygen-NNRS.yaml +metrics_output: outputs/gaussian-expert-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/gaussian-expert-oxygen-NNRS/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/gaussian-expert-oxygen-PSGO.yaml b/configs/experiments/gaussian-expert-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c22b852209390c9748afb9655b1c8acc5f32c0af --- /dev/null +++ b/configs/experiments/gaussian-expert-oxygen-PSGO.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + 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None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/gaussian-expert-oxygen-PSGO/checkpoints +save_log: runs/gaussian-expert-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/gaussian-expert-oxygen-PSGO.yaml +metrics_output: outputs/gaussian-expert-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/gaussian-expert-oxygen-PSGO/predictions +artifact_purpose: Matched Gaussian noise comparison +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-metal-CN.yaml b/configs/experiments/runtime-expert-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4e7273a505e68f5ab907562665af8f54566bbd4c --- /dev/null +++ b/configs/experiments/runtime-expert-metal-CN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false 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Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-metal-CN2.yaml b/configs/experiments/runtime-expert-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ef5cdb1d63f67fade22234dd003a4613147b6565 --- /dev/null +++ b/configs/experiments/runtime-expert-metal-CN2.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 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+selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-metal-CN2/checkpoints +save_log: runs/runtime-expert-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/runtime-expert-metal-CN2.yaml +metrics_output: outputs/runtime-expert-metal-CN2/metrics.json +prediction_output_dir: outputs/runtime-expert-metal-CN2/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-metal-MOOD.yaml b/configs/experiments/runtime-expert-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3bf5a72d6e1f1186e526d7f89e7307fa5728c3a6 --- /dev/null +++ b/configs/experiments/runtime-expert-metal-MOOD.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 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true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-metal-MOOD/checkpoints +save_log: runs/runtime-expert-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/runtime-expert-metal-MOOD.yaml +metrics_output: outputs/runtime-expert-metal-MOOD/metrics.json +prediction_output_dir: outputs/runtime-expert-metal-MOOD/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-metal-NNRS.yaml b/configs/experiments/runtime-expert-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..078eb72d5e78a9c094c55eac3d6b244447589c00 --- /dev/null +++ b/configs/experiments/runtime-expert-metal-NNRS.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 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+e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-metal-NNRS/checkpoints +save_log: runs/runtime-expert-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/runtime-expert-metal-NNRS.yaml +metrics_output: outputs/runtime-expert-metal-NNRS/metrics.json +prediction_output_dir: outputs/runtime-expert-metal-NNRS/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-metal-OCN.yaml b/configs/experiments/runtime-expert-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7ef3ed03df59b43d8a2e81c0e80dd7539efe21d1 --- /dev/null +++ b/configs/experiments/runtime-expert-metal-OCN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 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+branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-metal-OCN/checkpoints +save_log: runs/runtime-expert-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/runtime-expert-metal-OCN.yaml +metrics_output: outputs/runtime-expert-metal-OCN/metrics.json +prediction_output_dir: outputs/runtime-expert-metal-OCN/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-metal-OS.yaml b/configs/experiments/runtime-expert-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a9b30b464776e408e629a017172bf9f124b7dfb4 --- /dev/null +++ b/configs/experiments/runtime-expert-metal-OS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + 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'198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-metal-OS/checkpoints +save_log: runs/runtime-expert-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/runtime-expert-metal-OS.yaml +metrics_output: outputs/runtime-expert-metal-OS/metrics.json +prediction_output_dir: outputs/runtime-expert-metal-OS/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-metal-PSGO.yaml b/configs/experiments/runtime-expert-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..34bcaf211899c2e7efa47ea3278d25e288387e0b --- /dev/null +++ b/configs/experiments/runtime-expert-metal-PSGO.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam 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+batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-metal-PSGO/checkpoints +save_log: runs/runtime-expert-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/runtime-expert-metal-PSGO.yaml +metrics_output: outputs/runtime-expert-metal-PSGO/metrics.json +prediction_output_dir: outputs/runtime-expert-metal-PSGO/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-oxygen-CN.yaml b/configs/experiments/runtime-expert-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..652efa84964b554723c7a4ccfe9a007fc665e84c --- /dev/null +++ b/configs/experiments/runtime-expert-oxygen-CN.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false 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+spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-oxygen-CN/checkpoints +save_log: runs/runtime-expert-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/runtime-expert-oxygen-CN.yaml +metrics_output: outputs/runtime-expert-oxygen-CN/metrics.json +prediction_output_dir: outputs/runtime-expert-oxygen-CN/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-oxygen-CN2.yaml b/configs/experiments/runtime-expert-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4790d4c85e282cc9f7f7cce59dd669bedc7d007f --- /dev/null +++ b/configs/experiments/runtime-expert-oxygen-CN2.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 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+cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/runtime-expert-oxygen-CN2.yaml +metrics_output: outputs/runtime-expert-oxygen-CN2/metrics.json +prediction_output_dir: outputs/runtime-expert-oxygen-CN2/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-oxygen-NNOSM.yaml b/configs/experiments/runtime-expert-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d8bdeac71e9cf57e17404634ba8a49f202f21ff5 --- /dev/null +++ b/configs/experiments/runtime-expert-oxygen-NNOSM.yaml @@ -0,0 +1,494 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + 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+split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-oxygen-NNOSM/checkpoints +save_log: runs/runtime-expert-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/runtime-expert-oxygen-NNOSM.yaml +metrics_output: outputs/runtime-expert-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/runtime-expert-oxygen-NNOSM/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-oxygen-NNRS.yaml b/configs/experiments/runtime-expert-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3767eb3c6b91056d0243e7156ddc9950e9033b01 --- /dev/null +++ b/configs/experiments/runtime-expert-oxygen-NNRS.yaml @@ -0,0 +1,494 @@ 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+dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-oxygen-NNRS/checkpoints +save_log: runs/runtime-expert-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/runtime-expert-oxygen-NNRS.yaml +metrics_output: outputs/runtime-expert-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/runtime-expert-oxygen-NNRS/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-expert-oxygen-PSGO.yaml b/configs/experiments/runtime-expert-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8843938953e7afbc951220358766b3b26d8df562 --- /dev/null +++ b/configs/experiments/runtime-expert-oxygen-PSGO.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 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'6.0': 1373 + '7.0': 311 + '8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-expert-oxygen-PSGO/checkpoints +save_log: runs/runtime-expert-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/runtime-expert-oxygen-PSGO.yaml +metrics_output: outputs/runtime-expert-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/runtime-expert-oxygen-PSGO/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-joint-metal.yaml b/configs/experiments/runtime-joint-metal.yaml new file mode 100644 index 0000000000000000000000000000000000000000..76e25f3d8e773cd0004da7beba135b71d5bdf235 --- /dev/null +++ b/configs/experiments/runtime-joint-metal.yaml @@ -0,0 +1,555 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + 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11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: score +selection_metric: score +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-joint-metal/checkpoints +save_log: runs/runtime-joint-metal/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: +- OS +- CN +- OCN +- CN2 +- PSGO +- NNRS +- MOOD +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +multi_task_loss: equal_standardized +multi_task_selection: mean_primary +multi_task_loss_weights: + OS: 1.0 + CN: 1.0 + OCN: 1.0 + CN2: 1.0 + PSGO: 1.0 + NNRS: 1.0 + MOOD: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +multi_task_regression_stats: + NNRS: + mean: 0.06297209788925057 + std: 0.04554101812618681 + MOOD: + mean: 2.6956286226510517 + std: 0.14417449389347123 +joint_site: metal +config: configs/experiments/runtime-joint-metal.yaml +metrics_output: outputs/runtime-joint-metal/metrics.json +prediction_output_dir: outputs/runtime-joint-metal/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/runtime-joint-oxygen.yaml b/configs/experiments/runtime-joint-oxygen.yaml new file mode 100644 index 0000000000000000000000000000000000000000..06c4028412fd76de92b57450435b2d6b765e43cb --- /dev/null +++ b/configs/experiments/runtime-joint-oxygen.yaml @@ -0,0 +1,514 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 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+e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: score +selection_metric: score +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/runtime-joint-oxygen/checkpoints +save_log: runs/runtime-joint-oxygen/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: +- CN +- CN2 +- PSGO +- NNRS +- NNOSM +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +multi_task_loss: equal_standardized +multi_task_selection: mean_primary +multi_task_loss_weights: + CN: 1.0 + CN2: 1.0 + PSGO: 1.0 + NNRS: 1.0 + NNOSM: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +multi_task_regression_stats: + NNRS: + mean: 0.11656018220897742 + std: 0.07227841900213186 + NNOSM: + mean: 2.3544917085669193 + std: 0.6995715911464618 +joint_site: oxygen +config: configs/experiments/runtime-joint-oxygen.yaml +metrics_output: outputs/runtime-joint-oxygen/metrics.json +prediction_output_dir: outputs/runtime-joint-oxygen/predictions +artifact_purpose: Model-execution timing +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-metal-CN.yaml b/configs/experiments/uncertainty-expert-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..058557aa27aa8b3e267d21e7eace7b534e8c926d --- /dev/null +++ b/configs/experiments/uncertainty-expert-metal-CN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: 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+architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-metal-CN/checkpoints +save_log: runs/uncertainty-expert-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: 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Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-metal-CN2.yaml b/configs/experiments/uncertainty-expert-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f117c4227d0fc7638f6a56b07a254bce07a581b5 --- /dev/null +++ b/configs/experiments/uncertainty-expert-metal-CN2.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 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ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/uncertainty-expert-metal-CN2.yaml +metrics_output: outputs/uncertainty-expert-metal-CN2/metrics.json +prediction_output_dir: outputs/uncertainty-expert-metal-CN2/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-metal-MOOD.yaml b/configs/experiments/uncertainty-expert-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0c8c484630006ee023d8f24c526527ce28aaf6a9 --- /dev/null +++ b/configs/experiments/uncertainty-expert-metal-MOOD.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + 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None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-metal-MOOD/checkpoints +save_log: runs/uncertainty-expert-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/uncertainty-expert-metal-MOOD.yaml +metrics_output: outputs/uncertainty-expert-metal-MOOD/metrics.json +prediction_output_dir: outputs/uncertainty-expert-metal-MOOD/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-metal-NNRS.yaml b/configs/experiments/uncertainty-expert-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0757c8be56440d104081730b06960bfa6487a217 --- /dev/null +++ b/configs/experiments/uncertainty-expert-metal-NNRS.yaml @@ -0,0 +1,531 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam 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+batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-metal-NNRS/checkpoints +save_log: runs/uncertainty-expert-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/uncertainty-expert-metal-NNRS.yaml +metrics_output: outputs/uncertainty-expert-metal-NNRS/metrics.json +prediction_output_dir: outputs/uncertainty-expert-metal-NNRS/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-metal-OCN.yaml b/configs/experiments/uncertainty-expert-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1ba79fc2651a46e3784d7852b7f4157d86df4862 --- /dev/null +++ b/configs/experiments/uncertainty-expert-metal-OCN.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: 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complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-metal-OCN/checkpoints +save_log: runs/uncertainty-expert-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/uncertainty-expert-metal-OCN.yaml +metrics_output: outputs/uncertainty-expert-metal-OCN/metrics.json +prediction_output_dir: outputs/uncertainty-expert-metal-OCN/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-metal-OS.yaml b/configs/experiments/uncertainty-expert-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d6f0d85cbc11b6a9f8a20e05d074fbeb891cf1f9 --- /dev/null +++ b/configs/experiments/uncertainty-expert-metal-OS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal 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+dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-metal-OS/checkpoints +save_log: runs/uncertainty-expert-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/uncertainty-expert-metal-OS.yaml +metrics_output: outputs/uncertainty-expert-metal-OS/metrics.json +prediction_output_dir: outputs/uncertainty-expert-metal-OS/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-metal-PSGO.yaml b/configs/experiments/uncertainty-expert-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e11ab323d4564bcaceb116a83fae2d36e195ac92 --- /dev/null +++ b/configs/experiments/uncertainty-expert-metal-PSGO.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 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+evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-metal-PSGO/checkpoints +save_log: runs/uncertainty-expert-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/uncertainty-expert-metal-PSGO.yaml +metrics_output: outputs/uncertainty-expert-metal-PSGO/metrics.json +prediction_output_dir: outputs/uncertainty-expert-metal-PSGO/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-oxygen-CN.yaml b/configs/experiments/uncertainty-expert-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6bf748cecfe981f7a18618fe7cfb10e2654041fa --- /dev/null +++ b/configs/experiments/uncertainty-expert-oxygen-CN.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true 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128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-oxygen-CN/checkpoints +save_log: runs/uncertainty-expert-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/experiments/uncertainty-expert-oxygen-CN.yaml +metrics_output: outputs/uncertainty-expert-oxygen-CN/metrics.json +prediction_output_dir: outputs/uncertainty-expert-oxygen-CN/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-oxygen-CN2.yaml b/configs/experiments/uncertainty-expert-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d8f27e223b516cde7b7c718f561a2d4229bf8fee --- /dev/null +++ b/configs/experiments/uncertainty-expert-oxygen-CN2.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false 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true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-oxygen-CN2/checkpoints +save_log: runs/uncertainty-expert-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/uncertainty-expert-oxygen-CN2.yaml +metrics_output: outputs/uncertainty-expert-oxygen-CN2/metrics.json +prediction_output_dir: outputs/uncertainty-expert-oxygen-CN2/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-oxygen-NNOSM.yaml b/configs/experiments/uncertainty-expert-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d83bb8cce89259452542eedce32d1e09cfc3e8ce --- /dev/null +++ b/configs/experiments/uncertainty-expert-oxygen-NNOSM.yaml @@ -0,0 +1,494 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: 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+graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-oxygen-NNOSM/checkpoints +save_log: runs/uncertainty-expert-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/uncertainty-expert-oxygen-NNOSM.yaml +metrics_output: outputs/uncertainty-expert-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/uncertainty-expert-oxygen-NNOSM/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-oxygen-NNRS.yaml b/configs/experiments/uncertainty-expert-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4338ab09d90943e5326fe0173aaf2929785b783b --- /dev/null +++ b/configs/experiments/uncertainty-expert-oxygen-NNRS.yaml @@ -0,0 +1,494 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + 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+f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-oxygen-NNRS/checkpoints +save_log: runs/uncertainty-expert-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/uncertainty-expert-oxygen-NNRS.yaml +metrics_output: outputs/uncertainty-expert-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/uncertainty-expert-oxygen-NNRS/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/experiments/uncertainty-expert-oxygen-PSGO.yaml b/configs/experiments/uncertainty-expert-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8a77d11cc1558ed5fa4f714e21e83fdc7539be25 --- /dev/null +++ b/configs/experiments/uncertainty-expert-oxygen-PSGO.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: 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+split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/uncertainty-expert-oxygen-PSGO/checkpoints +save_log: runs/uncertainty-expert-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/experiments/uncertainty-expert-oxygen-PSGO.yaml +metrics_output: outputs/uncertainty-expert-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/uncertainty-expert-oxygen-PSGO/predictions +artifact_purpose: Monte Carlo dropout +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-metal-CN.yaml b/configs/models/ablation-bare-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f6396c11647d80eed846ef2aeab4eca7ae12dac1 --- /dev/null +++ b/configs/models/ablation-bare-metal-CN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + 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false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-metal-CN/checkpoints +save_log: runs/ablation-bare-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-metal-CN/metrics.json +prediction_output_dir: outputs/ablation-bare-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-metal-CN2.yaml b/configs/models/ablation-bare-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..34703c27277a1d020553afc224363f0210da9086 --- /dev/null +++ b/configs/models/ablation-bare-metal-CN2.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true 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'92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-metal-CN2/checkpoints +save_log: runs/ablation-bare-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-metal-CN2/metrics.json +prediction_output_dir: outputs/ablation-bare-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-metal-MOOD.yaml b/configs/models/ablation-bare-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4828245d6c6c89aaac9799413a66f85b4c7f2c85 --- /dev/null +++ b/configs/models/ablation-bare-metal-MOOD.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-metal-MOOD/checkpoints +save_log: runs/ablation-bare-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-metal-MOOD/metrics.json +prediction_output_dir: outputs/ablation-bare-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-metal-NNRS.yaml b/configs/models/ablation-bare-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..add528c8a0a765afd868ebdc603508fd5973e35b --- /dev/null +++ b/configs/models/ablation-bare-metal-NNRS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + 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'15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-metal-NNRS/checkpoints +save_log: runs/ablation-bare-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-metal-NNRS/metrics.json +prediction_output_dir: outputs/ablation-bare-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-metal-OCN.yaml b/configs/models/ablation-bare-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..63e9b012bb0a5f793c500019512b622537993298 --- /dev/null +++ b/configs/models/ablation-bare-metal-OCN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 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'119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-metal-OCN/checkpoints +save_log: runs/ablation-bare-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-metal-OCN/metrics.json +prediction_output_dir: outputs/ablation-bare-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-metal-OS.yaml b/configs/models/ablation-bare-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bbbae59d3fd5e10442bd411d7ba3e3fea6fb3ced --- /dev/null +++ b/configs/models/ablation-bare-metal-OS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 + '8': 943 + '9': 580 + '10': 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-metal-OS/checkpoints +save_log: runs/ablation-bare-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-metal-OS/metrics.json +prediction_output_dir: outputs/ablation-bare-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-metal-PSGO.yaml b/configs/models/ablation-bare-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9dcfc5d523b947516a2f86a7dba2787f0f48b9f9 --- /dev/null +++ b/configs/models/ablation-bare-metal-PSGO.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 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+spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-metal-PSGO/checkpoints +save_log: runs/ablation-bare-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-metal-PSGO/metrics.json +prediction_output_dir: outputs/ablation-bare-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-oxygen-CN.yaml b/configs/models/ablation-bare-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b0aa45c0690d5f90f83d95bd1585b8eb93b17df0 --- /dev/null +++ b/configs/models/ablation-bare-oxygen-CN.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: 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0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-oxygen-CN/checkpoints +save_log: runs/ablation-bare-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-oxygen-CN/metrics.json +prediction_output_dir: outputs/ablation-bare-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-oxygen-CN2.yaml b/configs/models/ablation-bare-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..75c44bb08af246f4049142d21988841af3d49dd4 --- /dev/null +++ b/configs/models/ablation-bare-oxygen-CN2.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + 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None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-oxygen-CN2/checkpoints +save_log: runs/ablation-bare-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-oxygen-CN2/metrics.json +prediction_output_dir: outputs/ablation-bare-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-oxygen-NNOSM.yaml b/configs/models/ablation-bare-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e84ffe89c9006e53413bddcd2b52c12147d8985d --- /dev/null +++ b/configs/models/ablation-bare-oxygen-NNOSM.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 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1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-oxygen-NNOSM/checkpoints +save_log: runs/ablation-bare-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/ablation-bare-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-oxygen-NNRS.yaml b/configs/models/ablation-bare-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..82d6e528ee992d262e108bd969b25e331b82974c --- /dev/null +++ b/configs/models/ablation-bare-oxygen-NNRS.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 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'57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-oxygen-NNRS/checkpoints +save_log: runs/ablation-bare-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/ablation-bare-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-bare-oxygen-PSGO.yaml b/configs/models/ablation-bare-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7cd025c4b50082e31b2da54e42e7af76c9342c1d --- /dev/null +++ b/configs/models/ablation-bare-oxygen-PSGO.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + '6.0': 852 + '7.0': 607 + '8.0': 1048 + '9.0': 706 + '10.0': 1232 + '11.0': 1447 + '12.0': 1381 + '13.0': 595 + '14.0': 648 + '15.0': 1650 + '16.0': 301 + '17.0': 824 + '18.0': 16040 + '19.0': 13 + '20.0': 29 + '21.0': 5 + '22.0': 11 + '23.0': 4 + '24.0': 11 + '25.0': 1 + '26.0': 5 + '28.0': 1 +PSGO: + idx: 6 + num: 62 + value: + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 18.0 + - 19.0 + - 20.0 + - 22.0 + - 25.0 + - 26.0 + - 29.0 + - 31.0 + - 33.0 + - 36.0 + - 38.0 + - 44.0 + - 55.0 + - 57.0 + - 58.0 + - 59.0 + - 60.0 + - 61.0 + - 62.0 + - 63.0 + - 64.0 + - 65.0 + - 71.0 + - 74.0 + - 82.0 + - 87.0 + - 92.0 + - 114.0 + - 123.0 + - 137.0 + - 139.0 + - 143.0 + - 146.0 + - 148.0 + - 155.0 + - 156.0 + - 159.0 + - 160.0 + - 164.0 + - 165.0 + - 166.0 + - 169.0 + - 170.0 + - 186.0 + - 198.0 + - 212.0 + - 227.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + - 28 + - 29 + - 30 + - 31 + - 32 + - 33 + - 34 + - 35 + - 36 + - 37 + - 38 + - 39 + - 40 + - 41 + - 42 + - 43 + - 44 + - 45 + - 46 + - 47 + - 48 + - 49 + - 50 + - 51 + - 52 + - 53 + - 54 + - 55 + - 56 + - 57 + - 58 + - 59 + - 60 + - 61 + mode: Cls + cnts: + '1.0': 12033 + '2.0': 4834 + '3.0': 168 + '4.0': 354 + '5.0': 653 + '6.0': 1373 + '7.0': 311 + '8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: identity +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-bare-oxygen-PSGO/checkpoints +save_log: runs/ablation-bare-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-bare-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-bare-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/ablation-bare-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-metal-CN.yaml b/configs/models/ablation-graph_only-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..37b6bed5b353c9c5e4ebba4596ff2f00fabcfa1d --- /dev/null +++ b/configs/models/ablation-graph_only-metal-CN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: 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+allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-metal-CN/checkpoints +save_log: runs/ablation-graph_only-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-metal-CN/metrics.json +prediction_output_dir: outputs/ablation-graph_only-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-metal-CN2.yaml b/configs/models/ablation-graph_only-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4220f3f2b34385b935f32b83a9e5c68b63c19c24 --- /dev/null +++ b/configs/models/ablation-graph_only-metal-CN2.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 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+stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-metal-CN2/checkpoints +save_log: runs/ablation-graph_only-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-metal-CN2/metrics.json +prediction_output_dir: outputs/ablation-graph_only-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-metal-MOOD.yaml b/configs/models/ablation-graph_only-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..981176e3496c55615ce4688c885bae89cde414f0 --- /dev/null +++ b/configs/models/ablation-graph_only-metal-MOOD.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 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'166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-metal-MOOD/checkpoints +save_log: runs/ablation-graph_only-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-metal-MOOD/metrics.json +prediction_output_dir: outputs/ablation-graph_only-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-metal-NNRS.yaml b/configs/models/ablation-graph_only-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ab96f795004d1240c143dedb5ecc4a36e8203b43 --- /dev/null +++ b/configs/models/ablation-graph_only-metal-NNRS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 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test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-metal-NNRS/checkpoints +save_log: runs/ablation-graph_only-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-metal-NNRS/metrics.json +prediction_output_dir: outputs/ablation-graph_only-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-metal-OCN.yaml b/configs/models/ablation-graph_only-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5946eee286164fed5296716e57882d5ebe0c3f46 --- /dev/null +++ b/configs/models/ablation-graph_only-metal-OCN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 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graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-metal-OCN/checkpoints +save_log: runs/ablation-graph_only-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-metal-OCN/metrics.json +prediction_output_dir: outputs/ablation-graph_only-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-metal-OS.yaml b/configs/models/ablation-graph_only-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..409ef6d79b823263ced5b493a70864880662891b --- /dev/null +++ b/configs/models/ablation-graph_only-metal-OS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 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+lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-metal-OS/checkpoints +save_log: runs/ablation-graph_only-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-metal-OS/metrics.json +prediction_output_dir: outputs/ablation-graph_only-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-metal-PSGO.yaml b/configs/models/ablation-graph_only-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..38a3f8865b998050a531007b2de9fb90a1b61ae4 --- /dev/null +++ b/configs/models/ablation-graph_only-metal-PSGO.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true 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false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-metal-PSGO/checkpoints +save_log: runs/ablation-graph_only-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-metal-PSGO/metrics.json +prediction_output_dir: outputs/ablation-graph_only-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-oxygen-CN.yaml b/configs/models/ablation-graph_only-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..cc1c519c9e8776667a454550a7a3bbe5f6ecdb5b --- /dev/null +++ b/configs/models/ablation-graph_only-oxygen-CN.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 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14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-oxygen-CN/checkpoints +save_log: runs/ablation-graph_only-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-oxygen-CN/metrics.json +prediction_output_dir: outputs/ablation-graph_only-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-oxygen-CN2.yaml b/configs/models/ablation-graph_only-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..33321576b577f693afd554fd140bf273b389d013 --- /dev/null +++ b/configs/models/ablation-graph_only-oxygen-CN2.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 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+data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-oxygen-NNOSM/checkpoints +save_log: runs/ablation-graph_only-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/ablation-graph_only-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-oxygen-NNRS.yaml b/configs/models/ablation-graph_only-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b09ba9121d458093c56eb66661c8959ab4adae74 --- /dev/null +++ b/configs/models/ablation-graph_only-oxygen-NNRS.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: 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+NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + '6.0': 852 + '7.0': 607 + '8.0': 1048 + '9.0': 706 + '10.0': 1232 + '11.0': 1447 + '12.0': 1381 + '13.0': 595 + '14.0': 648 + '15.0': 1650 + '16.0': 301 + '17.0': 824 + '18.0': 16040 + '19.0': 13 + '20.0': 29 + '21.0': 5 + '22.0': 11 + '23.0': 4 + '24.0': 11 + '25.0': 1 + '26.0': 5 + '28.0': 1 +PSGO: + idx: 6 + num: 62 + value: + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 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4834 + '3.0': 168 + '4.0': 354 + '5.0': 653 + '6.0': 1373 + '7.0': 311 + '8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-oxygen-NNRS/checkpoints +save_log: runs/ablation-graph_only-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/ablation-graph_only-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/ablation-graph_only-oxygen-PSGO.yaml b/configs/models/ablation-graph_only-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ae7608a620511a8dcd0593ba99f5879009f8d2b1 --- /dev/null +++ b/configs/models/ablation-graph_only-oxygen-PSGO.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + '6.0': 852 + '7.0': 607 + '8.0': 1048 + '9.0': 706 + '10.0': 1232 + '11.0': 1447 + '12.0': 1381 + '13.0': 595 + '14.0': 648 + '15.0': 1650 + '16.0': 301 + '17.0': 824 + '18.0': 16040 + '19.0': 13 + '20.0': 29 + '21.0': 5 + '22.0': 11 + '23.0': 4 + '24.0': 11 + '25.0': 1 + '26.0': 5 + '28.0': 1 +PSGO: + idx: 6 + num: 62 + value: + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 18.0 + - 19.0 + - 20.0 + - 22.0 + - 25.0 + - 26.0 + - 29.0 + - 31.0 + - 33.0 + - 36.0 + - 38.0 + - 44.0 + - 55.0 + - 57.0 + - 58.0 + - 59.0 + - 60.0 + - 61.0 + - 62.0 + - 63.0 + - 64.0 + - 65.0 + - 71.0 + - 74.0 + - 82.0 + - 87.0 + - 92.0 + - 114.0 + - 123.0 + - 137.0 + - 139.0 + - 143.0 + - 146.0 + - 148.0 + - 155.0 + - 156.0 + - 159.0 + - 160.0 + - 164.0 + - 165.0 + - 166.0 + - 169.0 + - 170.0 + - 186.0 + - 198.0 + - 212.0 + - 227.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + - 28 + - 29 + - 30 + - 31 + - 32 + - 33 + - 34 + - 35 + - 36 + - 37 + - 38 + - 39 + - 40 + - 41 + - 42 + - 43 + - 44 + - 45 + - 46 + - 47 + - 48 + - 49 + - 50 + - 51 + - 52 + - 53 + - 54 + - 55 + - 56 + - 57 + - 58 + - 59 + - 60 + - 61 + mode: Cls + cnts: + '1.0': 12033 + '2.0': 4834 + '3.0': 168 + '4.0': 354 + '5.0': 653 + '6.0': 1373 + '7.0': 311 + '8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/ablation-graph_only-oxygen-PSGO/checkpoints +save_log: runs/ablation-graph_only-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/ablation-graph_only-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/ablation-graph_only-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/ablation-graph_only-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/application-metal-OCN.yaml b/configs/models/application-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a0a2d6107d54243aa7a96c0fd29b167663b99436 --- /dev/null +++ b/configs/models/application-metal-OCN.yaml @@ -0,0 +1,529 @@ +# Source training settings for the application model group. +# Reconstructed from the saved run configuration with repository-relative paths. +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 148 + 3: 175 + 4: 3180 + 5: 665 + 6: 22702 +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + 0: 28 + 1: 9 + 2: 149 + 3: 77 + 4: 254 + 5: 463 + 6: 788 + 7: 895 + 8: 943 + 9: 580 + 10: 610 + 11: 715 + 12: 1051 + 13: 338 + 14: 481 + 15: 402 + 16: 540 + 17: 230 + 18: 18177 + 19: 84 + 20: 25 + 21: 17 + 22: 14 +MOOD: + idx: 5 + mode: Reg +NNAS: + idx: 4 + mode: Reg +NNRS: + idx: 3 + mode: Reg +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 151 + 3: 175 + 4: 3181 + 5: 663 + 6: 22700 +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 13962 + 2: 630 + 3: 7259 + 4: 3830 + 5: 1189 +PSGO: + idx: 7 + num: 68 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 18 + - 19 + - 20 + - 22 + - 25 + - 26 + - 29 + - 31 + - 33 + - 36 + - 38 + - 41 + - 44 + - 55 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 71 + - 74 + - 82 + - 92 + - 114 + - 119 + - 123 + - 136 + - 137 + - 139 + - 141 + - 143 + - 146 + - 147 + - 148 + - 150 + - 155 + - 156 + - 159 + - 160 + - 164 + - 165 + - 166 + - 169 + - 170 + - 185 + - 186 + - 198 + - 212 + - 227 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + - 28 + - 29 + - 30 + - 31 + - 32 + - 33 + - 34 + - 35 + - 36 + - 37 + - 38 + - 39 + - 40 + - 41 + - 42 + - 43 + - 44 + - 45 + - 46 + - 47 + - 48 + - 49 + - 50 + - 51 + - 52 + - 53 + - 54 + - 55 + - 56 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 66 + - 67 + mode: Cls + cnts: + 1: 10581 + 2: 5477 + 3: 310 + 4: 248 + 5: 773 + 6: 1254 + 7: 241 + 8: 2890 + 9: 217 + 10: 808 + 11: 45 + 12: 2211 + 13: 61 + 14: 311 + 15: 180 + 18: 21 + 19: 21 + 20: 21 + 22: 8 + 25: 24 + 26: 6 + 29: 45 + 31: 20 + 33: 39 + 36: 24 + 38: 12 + 41: 14 + 44: 15 + 55: 10 + 57: 11 + 58: 31 + 59: 11 + 60: 11 + 61: 53 + 62: 49 + 63: 35 + 64: 21 + 65: 26 + 71: 11 + 74: 66 + 82: 14 + 92: 7 + 114: 13 + 119: 13 + 123: 7 + 136: 9 + 137: 18 + 139: 12 + 141: 9 + 143: 12 + 146: 47 + 147: 9 + 148: 13 + 150: 8 + 155: 9 + 156: 60 + 159: 8 + 160: 88 + 164: 42 + 165: 11 + 166: 149 + 169: 9 + 170: 7 + 185: 11 + 186: 29 + 198: 8 + 212: 21 + 227: 15 +add_noise: null +allocation_logit_init: 2.0 +allow_lockbox_access: false +architecture: spt +attn_drop: 0.2 +attn_dropout: 0.2 +aux: 8 +batch_size: 64 +branch_fusion: residual +branch_gate_init: 0.05 +calc_train_set: false +categories: +- 7 +ckpt: null +ckpt_strict: true +cls_loss: ce +cls_token_split: false +cluster: true +compose_mode: parallel +config: configs/models/application-metal-OCN.yaml +data_file: datasets/computed/metal.csv +data_name: metal +dataset_mode: test +debug: false +depth: 3 +dev_size: 0.0 +dim: 96 +disjoint_branch_channels: false +display_freq: 20 +drop_path: 0.1 +e_layers: 6 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +ema_decay: 0.999 +epoch: 100 +eval_batch_size: 128 +evaluate_after_training_split: val +evaluate_during_training: true +evaluate_test_after_training: true +exp_name: TEST +exp_param: +- train_size +f1_average: weighted +fail_if_run_exists: true +ff_dropout: 0.05 +ffn_drop: 0.1 +focal_gamma: 1.0 +force_expert: fft_graph +gamma: 0.1 +gpu_id: 0 +graph_channel_fraction: 0.5 +graph_dropout: 0.0 +graph_gate_init: 0.15 +graph_global_heads: 2 +graph_global_k: 8 +graph_heads: 4 +graph_neighbors: 3 +graph_spectral_context: 0.0 +group_column: material_id +groups: +- 136 +- 136 +- 136 +has_ff: true +has_residual: true +head_dropout: 0.05 +head_hidden: +- 64 +head_use_category: true +heads: 8 +input_preprocessing: none +intensity_norm: true +keep_dc: true +label_smoothing: 0.01 +lifting_contrast_rms_floor: 0.1 +lifting_kernel: 5 +lifting_shrinkage: true +lifting_steps: 1 +load_optim: true +lockbox_size: 0.0 +lr: 0.0003 +lr_adjust: cosine +max_cate: 1 +max_iter: 0 +max_log_data: 9.036342397855188 +min_class_groups: 20 +min_class_samples: 20 +min_log_data: 3.9983986270348093 +mix: false +mixup_alpha: 0.0 +mixup_steps: 0 +model_name: SPT +momentum: 0.9 +multi_task: null +num_cate: 1 +num_cont: 512 +num_kernels: 6 +num_layers: 6 +num_special_tokens: 2 +num_workers: 4 +optim: Adam +out: 5 +prod_num_per_group: +- 8 +- 8 +- 8 +qk_relu: false +readout_bins: 4 +regression_output: standardized +regression_target_std: 1.0 +residual_dropout: 0.0 +save_dat: false +save_final_checkpoint: false +save_folder: runs/application-metal-OCN/checkpoints +save_log: runs/application-metal-OCN/logs +save_metric: acc +seed: 42 +selection_metric: f1 +spectral_decomposition: complementary +spectral_gate_init: 1.0 +spectral_num_bands: 9 +spectral_pair_tokens: true +split_file: data/splits/final/metal.json +split_seed: 42 +split_strategy: group_stratified +start_iter: 0 +stepvalues: +- 4000 +stft_n_fft: 64 +stratify_task: CN +sub_iter: 0 +sum_num_per_group: +- 32 +- 32 +- 32 +target_mode: mix +task: OCN +test_set: test +test_size: 0.15 +time_delay: 0 +token_descent: false +top_k: 5 +train_size: 1 +trainer: delta +use_amp: false +use_amp_in_eval: false +use_cls_token: true +use_prod: true +use_sigmoid: false +val_freq: 100 +val_size: 0.15 +validation_after: 0 +validation_set: val +warmup_steps: 1250 +weight_decay: 0.001 +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/application-metal-OS.yaml b/configs/models/application-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2fdb0079b18d8e83bf0b6af9250851fd6abd5b99 --- /dev/null +++ b/configs/models/application-metal-OS.yaml @@ -0,0 +1,528 @@ +# Source training settings for the application model group. +# Reconstructed from the saved run configuration with repository-relative paths. +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 148 + 3: 175 + 4: 3180 + 5: 665 + 6: 22702 +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + 0: 28 + 1: 9 + 2: 149 + 3: 77 + 4: 254 + 5: 463 + 6: 788 + 7: 895 + 8: 943 + 9: 580 + 10: 610 + 11: 715 + 12: 1051 + 13: 338 + 14: 481 + 15: 402 + 16: 540 + 17: 230 + 18: 18177 + 19: 84 + 20: 25 + 21: 17 + 22: 14 +MOOD: + idx: 5 + mode: Reg +NNAS: + idx: 4 + mode: Reg +NNRS: + idx: 3 + mode: Reg +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 151 + 3: 175 + 4: 3181 + 5: 663 + 6: 22700 +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 13962 + 2: 630 + 3: 7259 + 4: 3830 + 5: 1189 +PSGO: + idx: 7 + num: 68 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 18 + - 19 + - 20 + - 22 + - 25 + - 26 + - 29 + - 31 + - 33 + - 36 + - 38 + - 41 + - 44 + - 55 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 71 + - 74 + - 82 + - 92 + - 114 + - 119 + - 123 + - 136 + - 137 + - 139 + - 141 + - 143 + - 146 + - 147 + - 148 + - 150 + - 155 + - 156 + - 159 + - 160 + - 164 + - 165 + - 166 + - 169 + - 170 + - 185 + - 186 + - 198 + - 212 + - 227 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + - 28 + - 29 + - 30 + - 31 + - 32 + - 33 + - 34 + - 35 + - 36 + - 37 + - 38 + - 39 + - 40 + - 41 + - 42 + - 43 + - 44 + - 45 + - 46 + - 47 + - 48 + - 49 + - 50 + - 51 + - 52 + - 53 + - 54 + - 55 + - 56 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 66 + - 67 + mode: Cls + cnts: + 1: 10581 + 2: 5477 + 3: 310 + 4: 248 + 5: 773 + 6: 1254 + 7: 241 + 8: 2890 + 9: 217 + 10: 808 + 11: 45 + 12: 2211 + 13: 61 + 14: 311 + 15: 180 + 18: 21 + 19: 21 + 20: 21 + 22: 8 + 25: 24 + 26: 6 + 29: 45 + 31: 20 + 33: 39 + 36: 24 + 38: 12 + 41: 14 + 44: 15 + 55: 10 + 57: 11 + 58: 31 + 59: 11 + 60: 11 + 61: 53 + 62: 49 + 63: 35 + 64: 21 + 65: 26 + 71: 11 + 74: 66 + 82: 14 + 92: 7 + 114: 13 + 119: 13 + 123: 7 + 136: 9 + 137: 18 + 139: 12 + 141: 9 + 143: 12 + 146: 47 + 147: 9 + 148: 13 + 150: 8 + 155: 9 + 156: 60 + 159: 8 + 160: 88 + 164: 42 + 165: 11 + 166: 149 + 169: 9 + 170: 7 + 185: 11 + 186: 29 + 198: 8 + 212: 21 + 227: 15 +add_noise: null +allocation_logit_init: 2.0 +allow_lockbox_access: false +architecture: spt +attn_drop: 0.2 +attn_dropout: 0.2 +aux: 8 +batch_size: 128 +branch_fusion: residual +branch_gate_init: 0.05 +calc_train_set: false +categories: +- 7 +ckpt: null +ckpt_strict: true +cls_loss: ce +cls_token_split: false +cluster: true +compose_mode: parallel +config: configs/models/application-metal-OS.yaml +data_file: datasets/computed/metal.csv +data_name: metal +dataset_mode: test +debug: false +depth: 3 +dev_size: 0.0 +dim: 96 +disjoint_branch_channels: false +display_freq: 20 +drop_path: 0.1 +e_layers: 6 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +ema_decay: 0.999 +epoch: 100 +evaluate_after_training_split: val +evaluate_during_training: true +evaluate_test_after_training: true +exp_name: TEST +exp_param: +- train_size +f1_average: weighted +fail_if_run_exists: true +ff_dropout: 0.05 +ffn_drop: 0.1 +focal_gamma: 1.0 +force_expert: fft_graph +gamma: 0.1 +gpu_id: 0 +graph_channel_fraction: 0.5 +graph_dropout: 0.0 +graph_gate_init: 0.15 +graph_global_heads: 2 +graph_global_k: 8 +graph_heads: 4 +graph_neighbors: 3 +graph_spectral_context: 0.0 +group_column: material_id +groups: +- 136 +- 136 +- 136 +has_ff: true +has_residual: true +head_dropout: 0.05 +head_hidden: +- 64 +head_use_category: true +heads: 8 +input_preprocessing: none +intensity_norm: true +keep_dc: true +label_smoothing: 0.01 +lifting_contrast_rms_floor: 0.1 +lifting_kernel: 5 +lifting_shrinkage: true +lifting_steps: 1 +load_optim: true +lockbox_size: 0.0 +lr: 0.001 +lr_adjust: cosine +max_cate: 1 +max_iter: 0 +max_log_data: 9.036342397855188 +min_class_groups: 20 +min_class_samples: 20 +min_log_data: 3.9983986270348093 +mix: false +mixup_alpha: 0.0 +mixup_steps: 0 +model_name: SPT +momentum: 0.9 +multi_task: null +num_cate: 1 +num_cont: 512 +num_kernels: 6 +num_layers: 6 +num_special_tokens: 2 +num_workers: 4 +optim: Adam +out: 5 +prod_num_per_group: +- 8 +- 8 +- 8 +qk_relu: false +readout_bins: 4 +regression_output: standardized +regression_target_std: 1.0 +residual_dropout: 0.0 +save_dat: false +save_final_checkpoint: false +save_folder: runs/application-metal-OS/checkpoints +save_log: runs/application-metal-OS/logs +save_metric: acc +seed: 42 +selection_metric: f1 +spectral_decomposition: complementary +spectral_gate_init: 1.0 +spectral_num_bands: 9 +spectral_pair_tokens: true +split_file: data/splits/final/metal.json +split_seed: 42 +split_strategy: group_stratified +start_iter: 0 +stepvalues: +- 4000 +stft_n_fft: 64 +stratify_task: CN +sub_iter: 0 +sum_num_per_group: +- 32 +- 32 +- 32 +target_mode: mix +task: OS +test_set: test +test_size: 0.15 +time_delay: 0 +token_descent: false +top_k: 5 +train_size: 1 +trainer: delta +use_amp: false +use_amp_in_eval: false +use_cls_token: true +use_prod: true +use_sigmoid: false +val_freq: 100 +val_size: 0.15 +validation_after: 0 +validation_set: val +warmup_steps: 1250 +weight_decay: 0.001 +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-metal-CN.yaml b/configs/models/baseline-amformer-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..67a0f038dd95b4dd88877422e10b30350a89a935 --- /dev/null +++ b/configs/models/baseline-amformer-metal-CN.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 + '8': 943 + '9': 580 + '10': 610 + '11': 715 + '12': 1051 + '13': 338 + '14': 481 + '15': 402 + '16': 540 + '17': 230 + '18': 18177 + '19': 84 + '20': 25 + '21': 17 + '22': 14 +PSGO: + idx: 7 + num: 68 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 18 + - 19 + - 20 + - 22 + - 25 + - 26 + - 29 + - 31 + - 33 + - 36 + - 38 + - 41 + - 44 + - 55 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 71 + - 74 + - 82 + - 92 + - 114 + - 119 + - 123 + - 136 + - 137 + - 139 + - 141 + - 143 + - 146 + - 147 + - 148 + - 150 + - 155 + - 156 + - 159 + - 160 + - 164 + - 165 + - 166 + - 169 + - 170 + - 185 + - 186 + - 198 + - 212 + - 227 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + - 28 + - 29 + - 30 + - 31 + - 32 + - 33 + - 34 + - 35 + - 36 + - 37 + - 38 + - 39 + - 40 + - 41 + - 42 + - 43 + - 44 + - 45 + - 46 + - 47 + - 48 + - 49 + - 50 + - 51 + - 52 + - 53 + - 54 + - 55 + - 56 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 66 + - 67 + mode: Cls + cnts: + '1': 10581 + '2': 5477 + '3': 310 + '4': 248 + '5': 773 + '6': 1254 + '7': 241 + '8': 2890 + '9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-amformer-metal-CN/checkpoints +save_log: runs/baseline-amformer-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-amformer-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-metal-CN2.yaml b/configs/models/baseline-amformer-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..62185c3d7172ff6fdeeabffe04a4a26332b14497 --- /dev/null +++ b/configs/models/baseline-amformer-metal-CN2.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 + '8': 943 + '9': 580 + '10': 610 + '11': 715 + '12': 1051 + '13': 338 + '14': 481 + '15': 402 + '16': 540 + '17': 230 + '18': 18177 + '19': 84 + '20': 25 + '21': 17 + '22': 14 +PSGO: + idx: 7 + num: 68 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 18 + - 19 + - 20 + - 22 + - 25 + - 26 + - 29 + - 31 + - 33 + - 36 + - 38 + - 41 + - 44 + - 55 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 71 + - 74 + - 82 + - 92 + - 114 + - 119 + - 123 + - 136 + - 137 + - 139 + - 141 + - 143 + - 146 + - 147 + - 148 + - 150 + - 155 + - 156 + - 159 + - 160 + - 164 + - 165 + - 166 + - 169 + - 170 + - 185 + - 186 + - 198 + - 212 + - 227 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + - 28 + - 29 + - 30 + - 31 + - 32 + - 33 + - 34 + - 35 + - 36 + - 37 + - 38 + - 39 + - 40 + - 41 + - 42 + - 43 + - 44 + - 45 + - 46 + - 47 + - 48 + - 49 + - 50 + - 51 + - 52 + - 53 + - 54 + - 55 + - 56 + - 57 + - 58 + - 59 + - 60 + - 61 + - 62 + - 63 + - 64 + - 65 + - 66 + - 67 + mode: Cls + cnts: + '1': 10581 + '2': 5477 + '3': 310 + '4': 248 + '5': 773 + '6': 1254 + '7': 241 + '8': 2890 + '9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-amformer-metal-CN2/checkpoints +save_log: runs/baseline-amformer-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-amformer-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-metal-MOOD.yaml b/configs/models/baseline-amformer-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0a5b116db06922ab09d04cd4b35c43e317a8cf13 --- /dev/null +++ b/configs/models/baseline-amformer-metal-MOOD.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 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None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-amformer-metal-MOOD/checkpoints +save_log: runs/baseline-amformer-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-amformer-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-metal-NNRS.yaml b/configs/models/baseline-amformer-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..cf59c0855c2016112b3893bb439641feaa5143b8 --- /dev/null +++ b/configs/models/baseline-amformer-metal-NNRS.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 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None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-amformer-metal-NNRS/checkpoints +save_log: runs/baseline-amformer-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-amformer-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-metal-OCN.yaml b/configs/models/baseline-amformer-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5ff7a8520c2725a3d07fc9491aa1a23b7df35f70 --- /dev/null +++ b/configs/models/baseline-amformer-metal-OCN.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-amformer-metal-OCN/checkpoints +save_log: runs/baseline-amformer-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-amformer-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-metal-OS.yaml b/configs/models/baseline-amformer-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8d337ef03735448d9dd8b56f3dd3afb326cc6257 --- /dev/null +++ b/configs/models/baseline-amformer-metal-OS.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-amformer-metal-OS/checkpoints +save_log: runs/baseline-amformer-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-amformer-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-metal-PSGO.yaml b/configs/models/baseline-amformer-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..46b526428be559af9cdb97a3975549cd7799b136 --- /dev/null +++ b/configs/models/baseline-amformer-metal-PSGO.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 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None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-amformer-metal-PSGO/checkpoints +save_log: runs/baseline-amformer-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-amformer-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-oxygen-CN.yaml b/configs/models/baseline-amformer-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6183c8cb9fa006c2fcc355f72d9626f96abfd617 --- /dev/null +++ b/configs/models/baseline-amformer-oxygen-CN.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + 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b/configs/models/baseline-amformer-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a0fb50addea33fc4fe2994400a3460ae0dbd7361 --- /dev/null +++ b/configs/models/baseline-amformer-oxygen-CN2.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + 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cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-oxygen-NNOSM.yaml b/configs/models/baseline-amformer-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d21c7e4ec29b7f4c2b29291ad700c30d88a9764d --- /dev/null +++ b/configs/models/baseline-amformer-oxygen-NNOSM.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal 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outputs/baseline-amformer-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-oxygen-NNRS.yaml b/configs/models/baseline-amformer-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e4342e57a2ccc981659a51f51436124baec1bbbc --- /dev/null +++ b/configs/models/baseline-amformer-oxygen-NNRS.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 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+eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-amformer-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-amformer-oxygen-PSGO.yaml b/configs/models/baseline-amformer-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ed77affd1dcd0c65bcc76a44bfb4019ad7f82db3 --- /dev/null +++ b/configs/models/baseline-amformer-oxygen-PSGO.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 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512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-amformer-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-amformer-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-amformer-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-metal-CN.yaml b/configs/models/baseline-cnn1d-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6ac8964f8264c6d526db0fbdc9f974baffb6eff9 --- /dev/null +++ b/configs/models/baseline-cnn1d-metal-CN.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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+spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-metal-CN/checkpoints +save_log: runs/baseline-cnn1d-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 15990 +config: configs/models/baseline-cnn1d-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-metal-CN2.yaml b/configs/models/baseline-cnn1d-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d37d3107f7ebac023e33b872e2ea4c5d1f205183 --- /dev/null +++ b/configs/models/baseline-cnn1d-metal-CN2.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: cnn1d +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + 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'212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-metal-CN2/checkpoints +save_log: runs/baseline-cnn1d-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 21318 +config: configs/models/baseline-cnn1d-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-metal-MOOD.yaml b/configs/models/baseline-cnn1d-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6fbb96b90a21731645e974ab174dfcfb39afe57f --- /dev/null +++ b/configs/models/baseline-cnn1d-metal-MOOD.yaml @@ -0,0 +1,521 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: 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'25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-metal-MOOD/checkpoints +save_log: runs/baseline-cnn1d-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.6956286226510517 +regression_target_std: 0.14417449389347123 +regression_statistics_source: training_split_only +model_num_parameters: 14806 +config: configs/models/baseline-cnn1d-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-metal-NNRS.yaml b/configs/models/baseline-cnn1d-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d9874848f805a7bb3b9fe2178971fa6ffbf8b7ac --- /dev/null +++ b/configs/models/baseline-cnn1d-metal-NNRS.yaml @@ -0,0 +1,521 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: cnn1d +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 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intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.06297209788925057 +regression_target_std: 0.04554101812618681 +regression_statistics_source: training_split_only +model_num_parameters: 14806 +config: configs/models/baseline-cnn1d-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-metal-OCN.yaml b/configs/models/baseline-cnn1d-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..827ea3c007ccd388116e5f0882d54d0c4d18f958 --- /dev/null +++ b/configs/models/baseline-cnn1d-metal-OCN.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: cnn1d +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-metal-OCN/checkpoints +save_log: runs/baseline-cnn1d-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 15990 +config: configs/models/baseline-cnn1d-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-metal-OS.yaml b/configs/models/baseline-cnn1d-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b60559a056604d509bb618faafb8e40c180300f1 --- /dev/null +++ b/configs/models/baseline-cnn1d-metal-OS.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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+ '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-metal-OS/checkpoints +save_log: runs/baseline-cnn1d-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 15990 +config: configs/models/baseline-cnn1d-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-metal-PSGO.yaml b/configs/models/baseline-cnn1d-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ef1acde6717c936c2b35ee659ef0c5226a41790d --- /dev/null +++ b/configs/models/baseline-cnn1d-metal-PSGO.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: cnn1d +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + 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'212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-metal-PSGO/checkpoints +save_log: runs/baseline-cnn1d-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 34638 +config: configs/models/baseline-cnn1d-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-oxygen-CN.yaml b/configs/models/baseline-cnn1d-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7bf11eb9a0921debb1bc45417358ab21f04762cd --- /dev/null +++ b/configs/models/baseline-cnn1d-oxygen-CN.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: 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'11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-oxygen-CN/checkpoints +save_log: runs/baseline-cnn1d-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 16238 +config: configs/models/baseline-cnn1d-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-oxygen-CN/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-oxygen-CN2.yaml b/configs/models/baseline-cnn1d-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b188e63a87dca6fada9f79da228c4e41a81cb4f4 --- /dev/null +++ b/configs/models/baseline-cnn1d-oxygen-CN2.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: cnn1d +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 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+baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 22618 +config: configs/models/baseline-cnn1d-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-oxygen-CN2/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-oxygen-NNOSM.yaml b/configs/models/baseline-cnn1d-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ffd2c9983eb42b93aab5fb040545b96a809265dc --- /dev/null +++ b/configs/models/baseline-cnn1d-oxygen-NNOSM.yaml @@ -0,0 +1,484 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: cnn1d +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + 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None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-oxygen-NNOSM/checkpoints +save_log: runs/baseline-cnn1d-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.3544917085669193 +regression_target_std: 0.6995715911464618 +regression_statistics_source: training_split_only +model_num_parameters: 14788 +config: configs/models/baseline-cnn1d-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-oxygen-NNRS.yaml b/configs/models/baseline-cnn1d-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..61abdce9511521450ab110147a1b124262412107 --- /dev/null +++ b/configs/models/baseline-cnn1d-oxygen-NNRS.yaml @@ -0,0 +1,484 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false 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+batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: cnn1d +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-oxygen-NNRS/checkpoints +save_log: runs/baseline-cnn1d-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.11656018220897742 +regression_target_std: 0.07227841900213186 +regression_statistics_source: training_split_only +model_num_parameters: 14788 +config: configs/models/baseline-cnn1d-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-cnn1d-oxygen-PSGO.yaml b/configs/models/baseline-cnn1d-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f5fe8f26d5c12e216bf98116e93164b98be7c834 --- /dev/null +++ b/configs/models/baseline-cnn1d-oxygen-PSGO.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: cnn1d +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: 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+spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-cnn1d-oxygen-PSGO/checkpoints +save_log: runs/baseline-cnn1d-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 32478 +config: configs/models/baseline-cnn1d-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-cnn1d-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-cnn1d-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-decision_tree-metal-CN.yaml b/configs/models/baseline-decision_tree-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..380eb76b9ecb9a62e1e2fbeeba993be05b9b0288 --- /dev/null +++ b/configs/models/baseline-decision_tree-metal-CN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + 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datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: decision_tree +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-metal-CN/checkpoints +save_log: runs/baseline-decision_tree-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-metal-CN/predictions diff --git a/configs/models/baseline-decision_tree-metal-CN2.yaml b/configs/models/baseline-decision_tree-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a231ad07e724318261eee4bdcad51dac978374b8 --- /dev/null +++ b/configs/models/baseline-decision_tree-metal-CN2.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + 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+min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-metal-CN2/checkpoints +save_log: runs/baseline-decision_tree-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-metal-CN2/predictions diff --git a/configs/models/baseline-decision_tree-metal-MOOD.yaml b/configs/models/baseline-decision_tree-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..be05a5809d8ce66917909030d4aa54961c9deb3e --- /dev/null +++ b/configs/models/baseline-decision_tree-metal-MOOD.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 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+ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: decision_tree +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-metal-MOOD/checkpoints +save_log: runs/baseline-decision_tree-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-metal-MOOD/predictions diff --git a/configs/models/baseline-decision_tree-metal-NNRS.yaml b/configs/models/baseline-decision_tree-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b4bdc4cb12d9bd773a04102201886ad32a68223b --- /dev/null +++ b/configs/models/baseline-decision_tree-metal-NNRS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 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+ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: decision_tree +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-metal-NNRS/checkpoints +save_log: runs/baseline-decision_tree-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-metal-NNRS/predictions diff --git a/configs/models/baseline-decision_tree-metal-OCN.yaml b/configs/models/baseline-decision_tree-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..19913a5f30ac4371790da3be75ea1332f993ec20 --- /dev/null +++ b/configs/models/baseline-decision_tree-metal-OCN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + 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+min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-metal-OCN/checkpoints +save_log: runs/baseline-decision_tree-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-metal-OCN/predictions diff --git a/configs/models/baseline-decision_tree-metal-OS.yaml b/configs/models/baseline-decision_tree-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9ea38d5b77ae4d5e0f7bc5927ed4597ef5b7eb28 --- /dev/null +++ b/configs/models/baseline-decision_tree-metal-OS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + 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+ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: decision_tree +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-metal-OS/checkpoints +save_log: runs/baseline-decision_tree-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-metal-OS/predictions diff --git a/configs/models/baseline-decision_tree-metal-PSGO.yaml b/configs/models/baseline-decision_tree-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..88847486388718d37022cb71d6287985eabcc1f0 --- /dev/null +++ b/configs/models/baseline-decision_tree-metal-PSGO.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 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+ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: decision_tree +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-metal-PSGO/checkpoints +save_log: runs/baseline-decision_tree-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-metal-PSGO/predictions diff --git a/configs/models/baseline-decision_tree-oxygen-CN.yaml b/configs/models/baseline-decision_tree-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..73994406813efdc1e7292d3ea54997bbf8f481ca --- /dev/null +++ b/configs/models/baseline-decision_tree-oxygen-CN.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + 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+lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-oxygen-CN/checkpoints +save_log: runs/baseline-decision_tree-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-oxygen-CN/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-oxygen-CN/predictions diff --git a/configs/models/baseline-decision_tree-oxygen-CN2.yaml b/configs/models/baseline-decision_tree-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ea17f5e8d4af8fdc6862719a86afbc6278292cc7 --- /dev/null +++ b/configs/models/baseline-decision_tree-oxygen-CN2.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test 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f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-oxygen-CN2/checkpoints +save_log: runs/baseline-decision_tree-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-oxygen-CN2/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-oxygen-CN2/predictions diff --git a/configs/models/baseline-decision_tree-oxygen-NNOSM.yaml b/configs/models/baseline-decision_tree-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1c8d1b475862c23bbb0fed3a165b3950cf3575be --- /dev/null +++ b/configs/models/baseline-decision_tree-oxygen-NNOSM.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + 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+graph_dropout: 0.1 +task: NNOSM +out: 1 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-decision_tree-oxygen-NNOSM/checkpoints +save_log: runs/baseline-decision_tree-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-decision_tree-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-oxygen-NNOSM/predictions diff --git a/configs/models/baseline-decision_tree-oxygen-NNRS.yaml b/configs/models/baseline-decision_tree-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c3602954adda6b0bae902e71515ba5afb961a325 --- /dev/null +++ b/configs/models/baseline-decision_tree-oxygen-NNRS.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 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outputs/baseline-decision_tree-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-oxygen-NNRS/predictions diff --git a/configs/models/baseline-decision_tree-oxygen-PSGO.yaml b/configs/models/baseline-decision_tree-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..29c00028c7c13136aceaf942d0164237d37997d3 --- /dev/null +++ b/configs/models/baseline-decision_tree-oxygen-PSGO.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: decision_tree +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 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+eval_batch_size: 128 +metrics_output: outputs/baseline-decision_tree-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-decision_tree-oxygen-PSGO/predictions diff --git a/configs/models/baseline-direct_nn-metal-CN.yaml b/configs/models/baseline-direct_nn-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..24671a2cd4d9fdf4c8da2c75316b8fa1e1fb6cd6 --- /dev/null +++ b/configs/models/baseline-direct_nn-metal-CN.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 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+residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-metal-CN/checkpoints +save_log: runs/baseline-direct_nn-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.15 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 76179 +config: configs/models/baseline-direct_nn-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-metal-CN2.yaml b/configs/models/baseline-direct_nn-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..af938988095efb6b29b1b9d41b5cadd9ffaf6d48 --- /dev/null +++ b/configs/models/baseline-direct_nn-metal-CN2.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 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+evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-metal-CN2/checkpoints +save_log: runs/baseline-direct_nn-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 77349 +config: configs/models/baseline-direct_nn-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-metal-MOOD.yaml b/configs/models/baseline-direct_nn-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f7005a971dff72bf11c950e02c99b02c2487a0ae --- /dev/null +++ b/configs/models/baseline-direct_nn-metal-MOOD.yaml @@ -0,0 +1,521 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg 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+ '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-metal-MOOD/checkpoints +save_log: runs/baseline-direct_nn-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.6956286226510517 +regression_target_std: 0.14417449389347123 +regression_statistics_source: training_split_only +model_num_parameters: 75919 +config: configs/models/baseline-direct_nn-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-metal-NNRS.yaml b/configs/models/baseline-direct_nn-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3d878e9c6c925b738b14d36da85f65e569ac6ed6 --- /dev/null +++ b/configs/models/baseline-direct_nn-metal-NNRS.yaml @@ -0,0 +1,521 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 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0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-metal-NNRS/checkpoints +save_log: runs/baseline-direct_nn-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.06297209788925057 +regression_target_std: 0.04554101812618681 +regression_statistics_source: training_split_only +model_num_parameters: 75919 +config: configs/models/baseline-direct_nn-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-metal-OCN.yaml b/configs/models/baseline-direct_nn-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..acb160a89ab6dac3fd11272d524408b6684e3d74 --- /dev/null +++ b/configs/models/baseline-direct_nn-metal-OCN.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 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+evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-metal-OCN/checkpoints +save_log: runs/baseline-direct_nn-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.15 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 76179 +config: configs/models/baseline-direct_nn-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-metal-OS.yaml b/configs/models/baseline-direct_nn-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..41b1b2c0186e0ba506d9d20cda204b715dedd0cc --- /dev/null +++ b/configs/models/baseline-direct_nn-metal-OS.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 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+stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-metal-OS/checkpoints +save_log: runs/baseline-direct_nn-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 76179 +config: configs/models/baseline-direct_nn-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-metal-PSGO.yaml b/configs/models/baseline-direct_nn-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e5b01c33328c4cc44ffc72d19a157458fedfadd4 --- /dev/null +++ b/configs/models/baseline-direct_nn-metal-PSGO.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 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datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-metal-PSGO/checkpoints +save_log: runs/baseline-direct_nn-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 80274 +config: configs/models/baseline-direct_nn-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-oxygen-CN.yaml b/configs/models/baseline-direct_nn-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..866e4a30dd9b514e2fb058357766416e1a66f7ab --- /dev/null +++ b/configs/models/baseline-direct_nn-oxygen-CN.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + '6.0': 852 + '7.0': 607 + '8.0': 1048 + '9.0': 706 + '10.0': 1232 + '11.0': 1447 + '12.0': 1381 + '13.0': 595 + '14.0': 648 + '15.0': 1650 + '16.0': 301 + '17.0': 824 + '18.0': 16040 + '19.0': 13 + '20.0': 29 + '21.0': 5 + '22.0': 11 + '23.0': 4 + '24.0': 11 + '25.0': 1 + '26.0': 5 + '28.0': 1 +PSGO: + idx: 6 + num: 62 + value: + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 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'8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-oxygen-CN/checkpoints +save_log: runs/baseline-direct_nn-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 75464 +config: configs/models/baseline-direct_nn-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-oxygen-CN/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-oxygen-CN2.yaml b/configs/models/baseline-direct_nn-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0ca52551d0c2dda49cd5812d6843f9abab0bace8 --- /dev/null +++ b/configs/models/baseline-direct_nn-oxygen-CN2.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 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+spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-oxygen-CN2/checkpoints +save_log: runs/baseline-direct_nn-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true 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0000000000000000000000000000000000000000..a70dd9857d87f3fd1822f85233cc7517b307bf08 --- /dev/null +++ b/configs/models/baseline-direct_nn-oxygen-NNOSM.yaml @@ -0,0 +1,484 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + 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0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-oxygen-NNOSM/checkpoints +save_log: runs/baseline-direct_nn-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.3544917085669193 +regression_target_std: 0.6995715911464618 +regression_statistics_source: training_split_only +model_num_parameters: 75139 +config: configs/models/baseline-direct_nn-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-oxygen-NNRS.yaml b/configs/models/baseline-direct_nn-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f0773ea77de94c191df01caf2ec06987444d5d6d --- /dev/null +++ b/configs/models/baseline-direct_nn-oxygen-NNRS.yaml @@ -0,0 +1,484 @@ +ckpt_strict: true 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+validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-oxygen-NNRS/checkpoints +save_log: runs/baseline-direct_nn-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.11656018220897742 +regression_target_std: 0.07227841900213186 +regression_statistics_source: training_split_only +model_num_parameters: 75139 +config: configs/models/baseline-direct_nn-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-direct_nn-oxygen-PSGO.yaml b/configs/models/baseline-direct_nn-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0f8fca388e9eaf4615f6edfe56fd84eb4c701eb5 --- /dev/null +++ b/configs/models/baseline-direct_nn-oxygen-PSGO.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: direct_nn +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + 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'8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-direct_nn-oxygen-PSGO/checkpoints +save_log: runs/baseline-direct_nn-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 79104 +config: configs/models/baseline-direct_nn-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-direct_nn-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-direct_nn-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-extra_trees-metal-CN.yaml b/configs/models/baseline-extra_trees-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8e11145e4362d666ce86e12b5b35c9eddbd969f6 --- /dev/null +++ b/configs/models/baseline-extra_trees-metal-CN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 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+residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-metal-CN/checkpoints +save_log: runs/baseline-extra_trees-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-metal-CN/predictions diff --git a/configs/models/baseline-extra_trees-metal-CN2.yaml b/configs/models/baseline-extra_trees-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4f9dd5879f971e00f4d0b2a942186c00fedffa2c --- /dev/null +++ b/configs/models/baseline-extra_trees-metal-CN2.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 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+task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-metal-CN2/checkpoints +save_log: runs/baseline-extra_trees-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-metal-CN2/predictions diff --git a/configs/models/baseline-extra_trees-metal-MOOD.yaml b/configs/models/baseline-extra_trees-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3c45d379b363593c16b944edf500e6306bac9240 --- /dev/null +++ b/configs/models/baseline-extra_trees-metal-MOOD.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 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+test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-metal-MOOD/checkpoints +save_log: runs/baseline-extra_trees-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-metal-MOOD/predictions diff --git a/configs/models/baseline-extra_trees-metal-NNRS.yaml b/configs/models/baseline-extra_trees-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b473c0493fca629a931af165f35eb44af12024ab --- /dev/null +++ b/configs/models/baseline-extra_trees-metal-NNRS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 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'166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: extra_trees +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-metal-NNRS/checkpoints +save_log: runs/baseline-extra_trees-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-metal-NNRS/predictions diff --git a/configs/models/baseline-extra_trees-metal-OCN.yaml b/configs/models/baseline-extra_trees-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..af18b612ba6e779f4436626872a96bc0754afe6b --- /dev/null +++ b/configs/models/baseline-extra_trees-metal-OCN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + 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29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: extra_trees +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-metal-OCN/checkpoints +save_log: runs/baseline-extra_trees-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-metal-OCN/predictions diff --git a/configs/models/baseline-extra_trees-metal-OS.yaml b/configs/models/baseline-extra_trees-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5f7549a8c77850a7f3f9b4187b6aec08d7d44df3 --- /dev/null +++ b/configs/models/baseline-extra_trees-metal-OS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 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+ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: extra_trees +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-metal-OS/checkpoints +save_log: runs/baseline-extra_trees-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-metal-OS/predictions diff --git a/configs/models/baseline-extra_trees-metal-PSGO.yaml b/configs/models/baseline-extra_trees-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1a73c7abae8b81265a4c0c83c6eb4dbce56e69ec --- /dev/null +++ b/configs/models/baseline-extra_trees-metal-PSGO.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 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+ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: extra_trees +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-metal-PSGO/checkpoints +save_log: runs/baseline-extra_trees-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-metal-PSGO/predictions diff --git a/configs/models/baseline-extra_trees-oxygen-CN.yaml b/configs/models/baseline-extra_trees-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..168f5e4998af231752271180e2954e12d307d7c0 --- /dev/null +++ b/configs/models/baseline-extra_trees-oxygen-CN.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + 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0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-oxygen-CN/checkpoints +save_log: runs/baseline-extra_trees-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-oxygen-CN/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-oxygen-CN/predictions diff --git a/configs/models/baseline-extra_trees-oxygen-CN2.yaml b/configs/models/baseline-extra_trees-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..31a2eb2c32fbfa23234f0094dcc0ae90cd3cd8dc --- /dev/null +++ b/configs/models/baseline-extra_trees-oxygen-CN2.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: 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+lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-extra_trees-oxygen-CN2/checkpoints +save_log: runs/baseline-extra_trees-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-extra_trees-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-extra_trees-oxygen-CN2/metrics.json +prediction_output_dir: outputs/baseline-extra_trees-oxygen-CN2/predictions diff --git a/configs/models/baseline-extra_trees-oxygen-NNOSM.yaml b/configs/models/baseline-extra_trees-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e2b26e9fe294f8759b2585be21a535c830fc46c5 --- /dev/null +++ b/configs/models/baseline-extra_trees-oxygen-NNOSM.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: 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b/configs/models/baseline-extra_trees-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..908bb4e0cc8d54988716d38519c869be4369bf44 --- /dev/null +++ b/configs/models/baseline-extra_trees-oxygen-NNRS.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: 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a/configs/models/baseline-extra_trees-oxygen-PSGO.yaml b/configs/models/baseline-extra_trees-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..08c20159b9a7dd8ee324ddc109d08a342101caed --- /dev/null +++ b/configs/models/baseline-extra_trees-oxygen-PSGO.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: extra_trees +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 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outputs/baseline-extra_trees-oxygen-PSGO/predictions diff --git a/configs/models/baseline-fttransformer-metal-CN.yaml b/configs/models/baseline-fttransformer-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0b5ae6b4c775e303f667864723ab6c95c0012365 --- /dev/null +++ b/configs/models/baseline-fttransformer-metal-CN.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false 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cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-metal-CN2.yaml b/configs/models/baseline-fttransformer-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..54d6e37a210dd8b27eb1d77583901f8c0f35a788 --- /dev/null +++ b/configs/models/baseline-fttransformer-metal-CN2.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 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+save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-metal-CN2/checkpoints +save_log: runs/baseline-fttransformer-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-metal-MOOD.yaml b/configs/models/baseline-fttransformer-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..15f15964d3fb30cb56f7a606ae4640b61f263d4d --- /dev/null +++ b/configs/models/baseline-fttransformer-metal-MOOD.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 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+residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-metal-MOOD/checkpoints +save_log: runs/baseline-fttransformer-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-metal-NNRS.yaml b/configs/models/baseline-fttransformer-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b3aa0c8c68d33da8d5b5f91d9ed9bc7699c42b86 --- /dev/null +++ b/configs/models/baseline-fttransformer-metal-NNRS.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 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+branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-metal-NNRS/checkpoints +save_log: runs/baseline-fttransformer-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-metal-OCN.yaml b/configs/models/baseline-fttransformer-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c630f2784c94b971415a93f09f18d715d84a9d81 --- /dev/null +++ b/configs/models/baseline-fttransformer-metal-OCN.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: 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complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-metal-OCN/checkpoints +save_log: runs/baseline-fttransformer-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-metal-OS.yaml b/configs/models/baseline-fttransformer-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2b96f15e26a298500fee55393ac637029c236b6c --- /dev/null +++ b/configs/models/baseline-fttransformer-metal-OS.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg 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+ '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: fttransformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-metal-OS/checkpoints +save_log: runs/baseline-fttransformer-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-metal-PSGO.yaml b/configs/models/baseline-fttransformer-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..673bb3afed2da405209ed29d4f3bdaed6825c398 --- /dev/null +++ b/configs/models/baseline-fttransformer-metal-PSGO.yaml @@ -0,0 +1,500 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 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+spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-metal-PSGO/checkpoints +save_log: runs/baseline-fttransformer-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-oxygen-CN.yaml b/configs/models/baseline-fttransformer-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8c3ef03931879f75899d9c190cb339a8e87f31d1 --- /dev/null +++ b/configs/models/baseline-fttransformer-oxygen-CN.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true 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+ '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: fttransformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-oxygen-CN/checkpoints +save_log: runs/baseline-fttransformer-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-oxygen-CN/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-oxygen-CN2.yaml b/configs/models/baseline-fttransformer-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2ed06306468021c38f7307b704773a7d0a9466c6 --- /dev/null +++ b/configs/models/baseline-fttransformer-oxygen-CN2.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 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+save_log: runs/baseline-fttransformer-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-oxygen-CN2/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-oxygen-NNOSM.yaml b/configs/models/baseline-fttransformer-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ff82dbef4183f18c16d4d78cd5f6749d41dac912 --- /dev/null +++ b/configs/models/baseline-fttransformer-oxygen-NNOSM.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 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'227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: fttransformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-oxygen-NNOSM/checkpoints +save_log: runs/baseline-fttransformer-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-oxygen-NNRS.yaml b/configs/models/baseline-fttransformer-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..61fe786ee0c052c1bb2886dbc095c8a74a9d65d3 --- /dev/null +++ b/configs/models/baseline-fttransformer-oxygen-NNRS.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 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'148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: fttransformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-oxygen-NNRS/checkpoints +save_log: runs/baseline-fttransformer-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-fttransformer-oxygen-PSGO.yaml b/configs/models/baseline-fttransformer-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3d67e51809d722e5d444278a1cf3dd446ea249e0 --- /dev/null +++ b/configs/models/baseline-fttransformer-oxygen-PSGO.yaml @@ -0,0 +1,463 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: fttransformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + 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+branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-fttransformer-oxygen-PSGO/checkpoints +save_log: runs/baseline-fttransformer-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-fttransformer-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-fttransformer-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-fttransformer-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-random_forest-metal-CN.yaml b/configs/models/baseline-random_forest-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7f69d0475f040771d1dc27b3b311f4eb8155244d --- /dev/null +++ b/configs/models/baseline-random_forest-metal-CN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: 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+branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-random_forest-metal-CN/checkpoints +save_log: runs/baseline-random_forest-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-random_forest-metal-CN/predictions diff --git a/configs/models/baseline-random_forest-metal-CN2.yaml b/configs/models/baseline-random_forest-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b05cbf54560bb14bf638b87875f73b30aa4c0307 --- /dev/null +++ b/configs/models/baseline-random_forest-metal-CN2.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: 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+graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-random_forest-metal-CN2/checkpoints +save_log: runs/baseline-random_forest-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-random_forest-metal-CN2/predictions diff --git a/configs/models/baseline-random_forest-metal-MOOD.yaml b/configs/models/baseline-random_forest-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3939a09533a09876203cc91948e0585bbfb9514d --- /dev/null +++ b/configs/models/baseline-random_forest-metal-MOOD.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 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outputs/baseline-random_forest-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-random_forest-metal-MOOD/predictions diff --git a/configs/models/baseline-random_forest-metal-NNRS.yaml b/configs/models/baseline-random_forest-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..eab6680df6d0137222b43b9ccbecb44bd42381fe --- /dev/null +++ b/configs/models/baseline-random_forest-metal-NNRS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 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+prediction_output_dir: outputs/baseline-random_forest-metal-NNRS/predictions diff --git a/configs/models/baseline-random_forest-metal-OCN.yaml b/configs/models/baseline-random_forest-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5b9041c86b3763c35a92507fbc1fdb134e7ce2c7 --- /dev/null +++ b/configs/models/baseline-random_forest-metal-OCN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 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acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-random_forest-metal-OCN/checkpoints +save_log: runs/baseline-random_forest-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-random_forest-metal-OCN/predictions diff --git a/configs/models/baseline-random_forest-metal-OS.yaml b/configs/models/baseline-random_forest-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8c5c5f7e006abdd98bb0cd83341ca7f2ee6a39d9 --- /dev/null +++ b/configs/models/baseline-random_forest-metal-OS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 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+test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-random_forest-metal-OS/checkpoints +save_log: runs/baseline-random_forest-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-random_forest-metal-OS/predictions diff --git a/configs/models/baseline-random_forest-metal-PSGO.yaml b/configs/models/baseline-random_forest-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e512331d8489ae8475e322e2b72c523233325e91 --- /dev/null +++ b/configs/models/baseline-random_forest-metal-PSGO.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 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'164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-random_forest-metal-PSGO/checkpoints +save_log: runs/baseline-random_forest-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-random_forest-metal-PSGO/predictions diff --git a/configs/models/baseline-random_forest-oxygen-CN.yaml b/configs/models/baseline-random_forest-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2a7a7844a2fdfce8e49a4f3d267a2f8f785c1775 --- /dev/null +++ b/configs/models/baseline-random_forest-oxygen-CN.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + 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+graph_dropout: 0.1 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-random_forest-oxygen-CN/checkpoints +save_log: runs/baseline-random_forest-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-oxygen-CN/metrics.json +prediction_output_dir: outputs/baseline-random_forest-oxygen-CN/predictions diff --git a/configs/models/baseline-random_forest-oxygen-CN2.yaml b/configs/models/baseline-random_forest-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7b58c21d25aa978b81ea6402116d6de5926c7af5 --- /dev/null +++ b/configs/models/baseline-random_forest-oxygen-CN2.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: 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outputs/baseline-random_forest-oxygen-CN2/metrics.json +prediction_output_dir: outputs/baseline-random_forest-oxygen-CN2/predictions diff --git a/configs/models/baseline-random_forest-oxygen-NNOSM.yaml b/configs/models/baseline-random_forest-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..65b788c082752afa681614720444c786e0cda67e --- /dev/null +++ b/configs/models/baseline-random_forest-oxygen-NNOSM.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: random_forest +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 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configs/models/baseline-random_forest-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/baseline-random_forest-oxygen-NNOSM/predictions diff --git a/configs/models/baseline-random_forest-oxygen-NNRS.yaml b/configs/models/baseline-random_forest-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..87d511f993d1b5d1b5600441460c28d47bd044c5 --- /dev/null +++ b/configs/models/baseline-random_forest-oxygen-NNRS.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: 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+num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-random_forest-oxygen-NNRS/predictions diff --git a/configs/models/baseline-random_forest-oxygen-PSGO.yaml b/configs/models/baseline-random_forest-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..dae0582ee7482e842c1c05401805ed412df75e97 --- /dev/null +++ b/configs/models/baseline-random_forest-oxygen-PSGO.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 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+architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-random_forest-oxygen-PSGO/checkpoints +save_log: runs/baseline-random_forest-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-random_forest-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-random_forest-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-random_forest-oxygen-PSGO/predictions diff --git a/configs/models/baseline-rankaae-metal-CN.yaml b/configs/models/baseline-rankaae-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..47f039ec1e7d5759f581a4097f75e0c8ecbd25f1 --- /dev/null +++ b/configs/models/baseline-rankaae-metal-CN.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: 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11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-metal-CN/checkpoints +save_log: runs/baseline-rankaae-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 26691 +config: configs/models/baseline-rankaae-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-rankaae-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-metal-CN2.yaml b/configs/models/baseline-rankaae-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..412505e751f3ae28b13a597fb75015a227e589cf --- /dev/null +++ b/configs/models/baseline-rankaae-metal-CN2.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 + '8': 943 + '9': 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None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-metal-CN2/checkpoints +save_log: runs/baseline-rankaae-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 32019 +config: configs/models/baseline-rankaae-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-rankaae-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-metal-MOOD.yaml b/configs/models/baseline-rankaae-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..301af2478f25c9c261d35926bad32e172cee586c --- /dev/null +++ b/configs/models/baseline-rankaae-metal-MOOD.yaml @@ -0,0 +1,521 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 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'38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-metal-MOOD/checkpoints +save_log: runs/baseline-rankaae-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.6956286226510517 +regression_target_std: 0.14417449389347123 +regression_statistics_source: training_split_only +model_num_parameters: 25507 +config: configs/models/baseline-rankaae-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-rankaae-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-metal-NNRS.yaml b/configs/models/baseline-rankaae-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6181cbcbe1ffef69fe4ae4155a29526c92d54c49 --- /dev/null +++ b/configs/models/baseline-rankaae-metal-NNRS.yaml @@ -0,0 +1,521 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: 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+test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-metal-NNRS/checkpoints +save_log: runs/baseline-rankaae-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.06297209788925057 +regression_target_std: 0.04554101812618681 +regression_statistics_source: training_split_only +model_num_parameters: 25507 +config: configs/models/baseline-rankaae-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-rankaae-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-metal-OCN.yaml b/configs/models/baseline-rankaae-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2da0ea31fcfbfae5fb1f9fdb4844ba72b2139e5c --- /dev/null +++ b/configs/models/baseline-rankaae-metal-OCN.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + 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+evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-metal-OCN/checkpoints +save_log: runs/baseline-rankaae-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 26691 +config: configs/models/baseline-rankaae-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-rankaae-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-metal-OS.yaml b/configs/models/baseline-rankaae-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3419b8df2aec0948c8af7fbf0ccd66982fc15afd --- /dev/null +++ b/configs/models/baseline-rankaae-metal-OS.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + 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53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-metal-OS/checkpoints +save_log: runs/baseline-rankaae-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 26691 +config: configs/models/baseline-rankaae-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-rankaae-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-metal-PSGO.yaml b/configs/models/baseline-rankaae-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..212c5c01b4a9ba5998360c282be85b0a5816fcf9 --- /dev/null +++ b/configs/models/baseline-rankaae-metal-PSGO.yaml @@ -0,0 +1,518 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 + '8': 943 + '9': 580 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-metal-PSGO/checkpoints +save_log: runs/baseline-rankaae-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 45339 +config: configs/models/baseline-rankaae-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-rankaae-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-oxygen-CN.yaml b/configs/models/baseline-rankaae-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9e3c6e45c2bc74eea225dd752bc3c75647b42209 --- /dev/null +++ b/configs/models/baseline-rankaae-oxygen-CN.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 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+ '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-oxygen-CN/checkpoints +save_log: runs/baseline-rankaae-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 26945 +config: configs/models/baseline-rankaae-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-oxygen-CN/metrics.json +prediction_output_dir: outputs/baseline-rankaae-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-oxygen-CN2.yaml b/configs/models/baseline-rankaae-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..30178ba9101b1314db0858ec57b812fe1cd18d88 --- /dev/null +++ b/configs/models/baseline-rankaae-oxygen-CN2.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + 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+graph_dropout: 0.1 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-oxygen-CN2/checkpoints +save_log: runs/baseline-rankaae-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 33325 +config: configs/models/baseline-rankaae-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-oxygen-CN2/metrics.json +prediction_output_dir: outputs/baseline-rankaae-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-oxygen-NNOSM.yaml b/configs/models/baseline-rankaae-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9100d244bf07e6a57c799efe1e2ca358b23ce89f --- /dev/null +++ b/configs/models/baseline-rankaae-oxygen-NNOSM.yaml @@ -0,0 +1,484 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + 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+ '25.0': 1 + '26.0': 5 + '28.0': 1 +PSGO: + idx: 6 + num: 62 + value: + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 18.0 + - 19.0 + - 20.0 + - 22.0 + - 25.0 + - 26.0 + - 29.0 + - 31.0 + - 33.0 + - 36.0 + - 38.0 + - 44.0 + - 55.0 + - 57.0 + - 58.0 + - 59.0 + - 60.0 + - 61.0 + - 62.0 + - 63.0 + - 64.0 + - 65.0 + - 71.0 + - 74.0 + - 82.0 + - 87.0 + - 92.0 + - 114.0 + - 123.0 + - 137.0 + - 139.0 + - 143.0 + - 146.0 + - 148.0 + - 155.0 + - 156.0 + - 159.0 + - 160.0 + - 164.0 + - 165.0 + - 166.0 + - 169.0 + - 170.0 + - 186.0 + - 198.0 + - 212.0 + - 227.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + - 28 + - 29 + - 30 + - 31 + - 32 + - 33 + - 34 + - 35 + - 36 + - 37 + - 38 + - 39 + - 40 + - 41 + - 42 + - 43 + - 44 + - 45 + - 46 + - 47 + - 48 + - 49 + - 50 + - 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+dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-oxygen-NNOSM/checkpoints +save_log: runs/baseline-rankaae-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 2.3544917085669193 +regression_target_std: 0.6995715911464618 +regression_statistics_source: training_split_only +model_num_parameters: 25495 +config: configs/models/baseline-rankaae-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/baseline-rankaae-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-oxygen-NNRS.yaml b/configs/models/baseline-rankaae-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3d540ea774dcaee39dc4c0e45bf5a2c785e36d73 --- /dev/null +++ b/configs/models/baseline-rankaae-oxygen-NNRS.yaml @@ -0,0 +1,484 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + 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'8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-oxygen-NNRS/checkpoints +save_log: runs/baseline-rankaae-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +regression_target_mean: 0.11656018220897742 +regression_target_std: 0.07227841900213186 +regression_statistics_source: training_split_only +model_num_parameters: 25495 +config: configs/models/baseline-rankaae-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-rankaae-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-rankaae-oxygen-PSGO.yaml b/configs/models/baseline-rankaae-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e9f557f1ae0996cddcfdd9c14365a1fa37b9665d --- /dev/null +++ b/configs/models/baseline-rankaae-oxygen-PSGO.yaml @@ -0,0 +1,481 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: rankaae +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 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'29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: rankaae +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-rankaae-oxygen-PSGO/checkpoints +save_log: runs/baseline-rankaae-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +xas_interleaved_input: true +xas_input_mode: same_information +xas_regression_output: standardized +baseline_implementation: simplified_supervised_adaptation +baseline_input_information: intensity+energy+categorical_onehot +xas_dropout: 0.3 +xas_mlp_hidden_dim: 128 +xas_mlp_bottleneck_dim: 64 +xas_cnn_width: 16 +xas_rankaae_hidden_dim: 128 +xas_rankaae_latent_dim: 32 +xas_rankaae_channels: 4 +xas_reconstruction_weight: 0.1 +xas_rank_weight: 0.05 +xas_rank_margin: 1.0 +xas_adversarial_weight: 0.05 +xas_adversarial_beta: 0.3 +model_num_parameters: 43185 +config: configs/models/baseline-rankaae-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-rankaae-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-rankaae-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/baseline-xgboost-metal-CN.yaml b/configs/models/baseline-xgboost-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..43c5d531c58f4f751e3181c843e1895546b5eb2b --- /dev/null +++ b/configs/models/baseline-xgboost-metal-CN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: xgboost +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + 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'169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: xgboost +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-xgboost-metal-CN/checkpoints +save_log: runs/baseline-xgboost-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-xgboost-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-metal-CN/metrics.json +prediction_output_dir: outputs/baseline-xgboost-metal-CN/predictions diff --git a/configs/models/baseline-xgboost-metal-CN2.yaml b/configs/models/baseline-xgboost-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..eaeee689ef2e4cd60cdc920b1164ba2eb295e15d --- /dev/null +++ b/configs/models/baseline-xgboost-metal-CN2.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: xgboost +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: xgboost +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-xgboost-metal-CN2/checkpoints +save_log: runs/baseline-xgboost-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-xgboost-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-metal-CN2/metrics.json +prediction_output_dir: outputs/baseline-xgboost-metal-CN2/predictions diff --git a/configs/models/baseline-xgboost-metal-MOOD.yaml b/configs/models/baseline-xgboost-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3523667e25d2a80c1fbdf841f4977653873eb4a8 --- /dev/null +++ b/configs/models/baseline-xgboost-metal-MOOD.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: xgboost +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + 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+evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: xgboost +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: MOOD +out: 1 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-xgboost-metal-MOOD/checkpoints +save_log: runs/baseline-xgboost-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-xgboost-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-metal-MOOD/metrics.json +prediction_output_dir: outputs/baseline-xgboost-metal-MOOD/predictions diff --git a/configs/models/baseline-xgboost-metal-NNRS.yaml b/configs/models/baseline-xgboost-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..93fce572b60ba15cd39b41c4d7c8a2bea62dac42 --- /dev/null +++ b/configs/models/baseline-xgboost-metal-NNRS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST 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+calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.01 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 2 +top_k: 5 +num_kernels: 6 +architecture: xgboost +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 32 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: NNRS +out: 1 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-xgboost-metal-NNRS/checkpoints +save_log: runs/baseline-xgboost-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-xgboost-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-metal-NNRS/metrics.json +prediction_output_dir: outputs/baseline-xgboost-metal-NNRS/predictions diff --git a/configs/models/baseline-xgboost-metal-OCN.yaml b/configs/models/baseline-xgboost-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0a84de35c254622c3281caf5a859089e47e334d5 --- /dev/null +++ b/configs/models/baseline-xgboost-metal-OCN.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: 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+min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-xgboost-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-metal-OCN/metrics.json +prediction_output_dir: outputs/baseline-xgboost-metal-OCN/predictions diff --git a/configs/models/baseline-xgboost-metal-OS.yaml b/configs/models/baseline-xgboost-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3607e656c4e81388867e4461f28579b791f6df7e --- /dev/null +++ b/configs/models/baseline-xgboost-metal-OS.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 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+max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-xgboost-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-metal-OS/metrics.json +prediction_output_dir: outputs/baseline-xgboost-metal-OS/predictions diff --git a/configs/models/baseline-xgboost-metal-PSGO.yaml b/configs/models/baseline-xgboost-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7954f829c20eb578f72549c085dbe776bc0adf88 --- /dev/null +++ b/configs/models/baseline-xgboost-metal-PSGO.yaml @@ -0,0 +1,496 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 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+lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.1 +graph_dropout: 0.1 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/baseline-xgboost-metal-PSGO/checkpoints +save_log: runs/baseline-xgboost-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +config: configs/models/baseline-xgboost-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-metal-PSGO/metrics.json +prediction_output_dir: outputs/baseline-xgboost-metal-PSGO/predictions diff --git a/configs/models/baseline-xgboost-oxygen-CN.yaml b/configs/models/baseline-xgboost-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5f9ff9e09f4f132ca749396407f103391bab6a36 --- /dev/null +++ b/configs/models/baseline-xgboost-oxygen-CN.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: xgboost +target_mode: mix +cluster: true +use_cls_token: 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true +config: configs/models/baseline-xgboost-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/baseline-xgboost-oxygen-NNOSM/predictions diff --git a/configs/models/baseline-xgboost-oxygen-NNRS.yaml b/configs/models/baseline-xgboost-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bbefea9120f04b05916304e017953b5c2eee4846 --- /dev/null +++ b/configs/models/baseline-xgboost-oxygen-NNRS.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: xgboost +target_mode: mix 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+config: configs/models/baseline-xgboost-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/baseline-xgboost-oxygen-NNRS/predictions diff --git a/configs/models/baseline-xgboost-oxygen-PSGO.yaml b/configs/models/baseline-xgboost-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c4ca79db38da695b7545de57261601e9df68913e --- /dev/null +++ b/configs/models/baseline-xgboost-oxygen-PSGO.yaml @@ -0,0 +1,459 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.1 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 32 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: xgboost +target_mode: mix +cluster: true 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true +config: configs/models/baseline-xgboost-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/baseline-xgboost-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/baseline-xgboost-oxygen-PSGO/predictions diff --git a/configs/models/expert-metal-CN.yaml b/configs/models/expert-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7e5e7ad609b2eee397d2a70bb2ace08b67b35590 --- /dev/null +++ b/configs/models/expert-metal-CN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 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+intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/expert-metal-CN.yaml +metrics_output: outputs/expert-metal-CN/metrics.json +prediction_output_dir: outputs/expert-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-metal-CN2.yaml b/configs/models/expert-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6b97d3118193df87b8caf256d4f560a5e8c8f5cd --- /dev/null +++ b/configs/models/expert-metal-CN2.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + 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+evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-metal-CN2/checkpoints +save_log: runs/expert-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/models/expert-metal-CN2.yaml +metrics_output: outputs/expert-metal-CN2/metrics.json +prediction_output_dir: outputs/expert-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-metal-MOOD.yaml b/configs/models/expert-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7c9c603e3844118f877ce0f7a06fa0fe22704136 --- /dev/null +++ b/configs/models/expert-metal-MOOD.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 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+stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-metal-MOOD/checkpoints +save_log: runs/expert-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/models/expert-metal-MOOD.yaml +metrics_output: outputs/expert-metal-MOOD/metrics.json +prediction_output_dir: outputs/expert-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-metal-NNRS.yaml b/configs/models/expert-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5e7750f990fd965b77b55ed51d402e5b8d43a059 --- /dev/null +++ b/configs/models/expert-metal-NNRS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 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data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-metal-NNRS/checkpoints +save_log: runs/expert-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/models/expert-metal-NNRS.yaml +metrics_output: outputs/expert-metal-NNRS/metrics.json +prediction_output_dir: outputs/expert-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-metal-OCN.yaml b/configs/models/expert-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f071abad0e82163178dd42526bd2a25c292d2ab5 --- /dev/null +++ b/configs/models/expert-metal-OCN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 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0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-metal-OCN/checkpoints +save_log: runs/expert-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/expert-metal-OCN.yaml +metrics_output: outputs/expert-metal-OCN/metrics.json +prediction_output_dir: outputs/expert-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-metal-OS.yaml b/configs/models/expert-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0a7b44f4ae776dcc3241f96a13ec6e9874ba64af --- /dev/null +++ b/configs/models/expert-metal-OS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + 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+ '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-metal-OS/checkpoints +save_log: runs/expert-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/expert-metal-OS.yaml +metrics_output: outputs/expert-metal-OS/metrics.json +prediction_output_dir: outputs/expert-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-metal-PSGO.yaml b/configs/models/expert-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e1d1664d2aef607baf9bd880a23836c313440eb1 --- /dev/null +++ b/configs/models/expert-metal-PSGO.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + 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+warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-metal-PSGO/checkpoints +save_log: runs/expert-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/expert-metal-PSGO.yaml +metrics_output: outputs/expert-metal-PSGO/metrics.json +prediction_output_dir: outputs/expert-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-oxygen-CN.yaml b/configs/models/expert-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3d682a4933c9065fb9936cfef9916a640b1dc965 --- /dev/null +++ b/configs/models/expert-oxygen-CN.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 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+graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-oxygen-CN/checkpoints +save_log: runs/expert-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/expert-oxygen-CN.yaml +metrics_output: outputs/expert-oxygen-CN/metrics.json +prediction_output_dir: outputs/expert-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-oxygen-CN2.yaml b/configs/models/expert-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1407e42e555be2d21a053ca9741067b26bd63847 --- /dev/null +++ b/configs/models/expert-oxygen-CN2.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: 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+lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-oxygen-NNOSM/checkpoints +save_log: runs/expert-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/models/expert-oxygen-NNOSM.yaml +metrics_output: outputs/expert-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/expert-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-oxygen-NNRS.yaml b/configs/models/expert-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f6ee6d2b28af0e6a95ff06b035efa11e3c4ec098 --- /dev/null +++ b/configs/models/expert-oxygen-NNRS.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 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+graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-oxygen-NNRS/checkpoints +save_log: runs/expert-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/models/expert-oxygen-NNRS.yaml +metrics_output: outputs/expert-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/expert-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/expert-oxygen-PSGO.yaml b/configs/models/expert-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f31a87c6e16dff4ed59b866b49b8bf44418a1f4f --- /dev/null +++ b/configs/models/expert-oxygen-PSGO.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + '6.0': 852 + '7.0': 607 + '8.0': 1048 + '9.0': 706 + '10.0': 1232 + '11.0': 1447 + '12.0': 1381 + '13.0': 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'169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/expert-oxygen-PSGO/checkpoints +save_log: runs/expert-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +eval_batch_size: 128 +config: configs/models/expert-oxygen-PSGO.yaml +metrics_output: outputs/expert-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/expert-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/joint-metal.yaml b/configs/models/joint-metal.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a51dd57a1c828d4cb83da44c7dd46a5481995026 --- /dev/null +++ b/configs/models/joint-metal.yaml @@ -0,0 +1,554 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + 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'20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: score +selection_metric: score +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/joint-metal/checkpoints +save_log: runs/joint-metal/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: +- OS +- CN +- OCN +- CN2 +- PSGO +- NNRS +- MOOD +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +multi_task_loss: equal_standardized +multi_task_selection: mean_primary +multi_task_loss_weights: + OS: 1.0 + CN: 1.0 + OCN: 1.0 + CN2: 1.0 + PSGO: 1.0 + NNRS: 1.0 + MOOD: 1.0 +eval_batch_size: 128 +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +multi_task_regression_stats: + NNRS: + mean: 0.06297209788925057 + std: 0.04554101812618681 + MOOD: + mean: 2.6956286226510517 + std: 0.14417449389347123 +joint_site: metal +config: configs/models/joint-metal.yaml +metrics_output: outputs/joint-metal/metrics.json +prediction_output_dir: outputs/joint-metal/predictions +reference_device: cuda diff --git a/configs/models/joint-oxygen.yaml b/configs/models/joint-oxygen.yaml new file mode 100644 index 0000000000000000000000000000000000000000..84f2e46e78a51f5c1df39f3f98028154732a8f25 --- /dev/null +++ b/configs/models/joint-oxygen.yaml @@ -0,0 +1,513 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true 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+start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: score +selection_metric: score +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/joint-oxygen/checkpoints +save_log: runs/joint-oxygen/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: +- CN +- CN2 +- PSGO +- NNRS +- NNOSM +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +multi_task_loss: equal_standardized +multi_task_selection: mean_primary +multi_task_loss_weights: + CN: 1.0 + CN2: 1.0 + PSGO: 1.0 + NNRS: 1.0 + NNOSM: 1.0 +eval_batch_size: 128 +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +multi_task_regression_stats: + NNRS: + mean: 0.11656018220897742 + std: 0.07227841900213186 + NNOSM: + mean: 2.3544917085669193 + std: 0.6995715911464618 +joint_site: oxygen +config: configs/models/joint-oxygen.yaml +metrics_output: outputs/joint-oxygen/metrics.json +prediction_output_dir: outputs/joint-oxygen/predictions +reference_device: cuda diff --git a/configs/models/transform-dct-metal-CN.yaml b/configs/models/transform-dct-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d07cc1da12ec563072e944fa0e80ad22ae3499b9 --- /dev/null +++ b/configs/models/transform-dct-metal-CN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: 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+spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-metal-CN/checkpoints +save_log: runs/transform-dct-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-metal-CN/metrics.json +prediction_output_dir: outputs/transform-dct-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-metal-CN2.yaml b/configs/models/transform-dct-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6909b1b6a187fd6fa8fe348449f682eb2e3dfddf --- /dev/null +++ b/configs/models/transform-dct-metal-CN2.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 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7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-metal-CN2/checkpoints +save_log: runs/transform-dct-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-metal-CN2/metrics.json +prediction_output_dir: outputs/transform-dct-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-metal-MOOD.yaml b/configs/models/transform-dct-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2b112a4c4b50c58918e860474785c32c7952c623 --- /dev/null +++ b/configs/models/transform-dct-metal-MOOD.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 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+lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-metal-MOOD/checkpoints +save_log: runs/transform-dct-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-metal-MOOD/metrics.json +prediction_output_dir: outputs/transform-dct-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-metal-NNRS.yaml b/configs/models/transform-dct-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a8021d10cb423369e1bc15b5d9c6fd4d7fbf6944 --- /dev/null +++ b/configs/models/transform-dct-metal-NNRS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: 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+residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-metal-NNRS/checkpoints +save_log: runs/transform-dct-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-metal-NNRS/metrics.json +prediction_output_dir: outputs/transform-dct-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-metal-OCN.yaml b/configs/models/transform-dct-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..da5a4741684edd92fb3682caae801b9059cf4905 --- /dev/null +++ b/configs/models/transform-dct-metal-OCN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + 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+regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-metal-OCN/metrics.json +prediction_output_dir: outputs/transform-dct-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-metal-OS.yaml b/configs/models/transform-dct-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..753067fbcd50add8be52bd73b14ef408208b601b --- /dev/null +++ b/configs/models/transform-dct-metal-OS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 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true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-metal-OS/checkpoints +save_log: runs/transform-dct-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-metal-OS/metrics.json +prediction_output_dir: outputs/transform-dct-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-metal-PSGO.yaml b/configs/models/transform-dct-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e20c0c86cce2170c0794b76bbe2c90c37632860f --- /dev/null +++ b/configs/models/transform-dct-metal-PSGO.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 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'170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-metal-PSGO/checkpoints +save_log: runs/transform-dct-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-metal-PSGO/metrics.json +prediction_output_dir: outputs/transform-dct-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-oxygen-CN.yaml b/configs/models/transform-dct-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7f8dc70f5d02a051fc5d69d9f4351e16ae15df14 --- /dev/null +++ b/configs/models/transform-dct-oxygen-CN.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + '6.0': 852 + '7.0': 607 + '8.0': 1048 + '9.0': 706 + '10.0': 1232 + '11.0': 1447 + '12.0': 1381 + '13.0': 595 + '14.0': 648 + '15.0': 1650 + '16.0': 301 + '17.0': 824 + '18.0': 16040 + '19.0': 13 + '20.0': 29 + '21.0': 5 + '22.0': 11 + '23.0': 4 + '24.0': 11 + '25.0': 1 + '26.0': 5 + '28.0': 1 +PSGO: + idx: 6 + num: 62 + value: + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 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+evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-oxygen-CN/checkpoints +save_log: runs/transform-dct-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-oxygen-CN/metrics.json +prediction_output_dir: outputs/transform-dct-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-oxygen-CN2.yaml b/configs/models/transform-dct-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..203b5bf5e63209ea78ff40c3cbb84f428a332f67 --- /dev/null +++ b/configs/models/transform-dct-oxygen-CN2.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 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+ '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-oxygen-CN2/checkpoints +save_log: runs/transform-dct-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-oxygen-CN2/metrics.json +prediction_output_dir: outputs/transform-dct-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-oxygen-NNOSM.yaml b/configs/models/transform-dct-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..af7fcb97c45b8ce71691dc46ad967b62720f9dac --- /dev/null +++ b/configs/models/transform-dct-oxygen-NNOSM.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 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+graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/transform-dct-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-oxygen-NNRS.yaml b/configs/models/transform-dct-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5040bd18d337613811e879089cb78d80b1e033bd --- /dev/null +++ b/configs/models/transform-dct-oxygen-NNRS.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 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datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-oxygen-NNRS/checkpoints +save_log: runs/transform-dct-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/transform-dct-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-dct-oxygen-PSGO.yaml b/configs/models/transform-dct-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b5ef96d35973e2df34bb77324bcff6415218c3b0 --- /dev/null +++ b/configs/models/transform-dct-oxygen-PSGO.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 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+save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: dct +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-dct-oxygen-PSGO/checkpoints +save_log: runs/transform-dct-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-dct-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-dct-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/transform-dct-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-metal-CN.yaml b/configs/models/transform-fft-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..71f96a85c0268d085aee38dbb756de3d1cb70d16 --- /dev/null +++ b/configs/models/transform-fft-metal-CN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 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+residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-metal-CN/checkpoints +save_log: runs/transform-fft-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-metal-CN/metrics.json +prediction_output_dir: outputs/transform-fft-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-metal-CN2.yaml b/configs/models/transform-fft-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..117f647c52ad67eadb526992b60fec3c71267539 --- /dev/null +++ b/configs/models/transform-fft-metal-CN2.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: 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true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: fft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-metal-CN2/checkpoints +save_log: runs/transform-fft-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-metal-CN2/metrics.json +prediction_output_dir: outputs/transform-fft-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-metal-MOOD.yaml b/configs/models/transform-fft-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2ee1dd80353034c7648bed5525c6a4705cbb3e3e --- /dev/null +++ b/configs/models/transform-fft-metal-MOOD.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: 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+spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-metal-MOOD/checkpoints +save_log: runs/transform-fft-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-metal-MOOD/metrics.json +prediction_output_dir: outputs/transform-fft-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-metal-NNRS.yaml b/configs/models/transform-fft-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5364173a11306bc748f196ace89ca0296f81121f --- /dev/null +++ b/configs/models/transform-fft-metal-NNRS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 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group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-metal-NNRS/checkpoints +save_log: runs/transform-fft-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-metal-NNRS/metrics.json +prediction_output_dir: outputs/transform-fft-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-metal-OCN.yaml b/configs/models/transform-fft-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d6cb238d9aabe06334ed1e98013792fec1ff0d8d --- /dev/null +++ b/configs/models/transform-fft-metal-OCN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 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false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: fft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-metal-OCN/checkpoints +save_log: runs/transform-fft-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-metal-OCN/metrics.json +prediction_output_dir: outputs/transform-fft-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-metal-OS.yaml b/configs/models/transform-fft-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..95374441034e57d4ebd786249f10ec1a8e205c75 --- /dev/null +++ b/configs/models/transform-fft-metal-OS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 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+residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-metal-OS/checkpoints +save_log: runs/transform-fft-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-metal-OS/metrics.json +prediction_output_dir: outputs/transform-fft-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-metal-PSGO.yaml b/configs/models/transform-fft-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1dc6cd8aee4719372169cc006fe923c0828d7f82 --- /dev/null +++ b/configs/models/transform-fft-metal-PSGO.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: fft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-metal-PSGO/checkpoints +save_log: runs/transform-fft-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-metal-PSGO/metrics.json +prediction_output_dir: outputs/transform-fft-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-oxygen-CN.yaml b/configs/models/transform-fft-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ed1476b5a30aa14956de18d94362bbc4c3026000 --- /dev/null +++ b/configs/models/transform-fft-oxygen-CN.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 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outputs/transform-fft-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-oxygen-CN2.yaml b/configs/models/transform-fft-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0ead8d457e030eadef00267e98160d3260718a09 --- /dev/null +++ b/configs/models/transform-fft-oxygen-CN2.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 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+input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-oxygen-CN2/metrics.json +prediction_output_dir: outputs/transform-fft-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-oxygen-NNOSM.yaml b/configs/models/transform-fft-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..70d05847a3c9add8bddbfdda4b0c47a7f437e967 --- /dev/null +++ b/configs/models/transform-fft-oxygen-NNOSM.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + 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+split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-oxygen-NNOSM/checkpoints +save_log: runs/transform-fft-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/transform-fft-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-oxygen-NNRS.yaml b/configs/models/transform-fft-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e6a1e2540631abe0da790760bfecefc010d7a9ba --- /dev/null +++ b/configs/models/transform-fft-oxygen-NNRS.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + '0.0': 3 + '1.0': 39 + '2.0': 128 + '3.0': 31 + '4.0': 48 + '5.0': 214 + '6.0': 852 + '7.0': 607 + '8.0': 1048 + '9.0': 706 + '10.0': 1232 + '11.0': 1447 + '12.0': 1381 + '13.0': 595 + '14.0': 648 + '15.0': 1650 + '16.0': 301 + '17.0': 824 + '18.0': 16040 + '19.0': 13 + '20.0': 29 + '21.0': 5 + '22.0': 11 + '23.0': 4 + '24.0': 11 + '25.0': 1 + '26.0': 5 + '28.0': 1 +PSGO: + idx: 6 + num: 62 + value: + - 1.0 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mode: Cls + cnts: + '1.0': 12033 + '2.0': 4834 + '3.0': 168 + '4.0': 354 + '5.0': 653 + '6.0': 1373 + '7.0': 311 + '8.0': 3190 + '9.0': 349 + '10.0': 570 + '11.0': 55 + '12.0': 1758 + '13.0': 79 + '14.0': 502 + '15.0': 227 + '18.0': 17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: fft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-oxygen-NNRS/checkpoints +save_log: runs/transform-fft-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/transform-fft-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-fft-oxygen-PSGO.yaml b/configs/models/transform-fft-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..809020da2f19f3e758763c1a343faeefeac7c87f --- /dev/null +++ b/configs/models/transform-fft-oxygen-PSGO.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 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17 + '19.0': 46 + '20.0': 24 + '22.0': 10 + '25.0': 26 + '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: fft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-fft-oxygen-PSGO/checkpoints +save_log: runs/transform-fft-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-fft-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-fft-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/transform-fft-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-metal-CN.yaml b/configs/models/transform-haar-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..50def6238b4ee0ef933875d1791c30f2c0dc878a --- /dev/null +++ b/configs/models/transform-haar-metal-CN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 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0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-metal-CN/checkpoints +save_log: runs/transform-haar-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-metal-CN/metrics.json +prediction_output_dir: outputs/transform-haar-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-metal-CN2.yaml b/configs/models/transform-haar-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..431b9ff34b686d2b8daa524bb8e5337d957adeaf --- /dev/null +++ b/configs/models/transform-haar-metal-CN2.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta 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+save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: haar +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-metal-CN2/checkpoints +save_log: runs/transform-haar-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-metal-CN2/metrics.json +prediction_output_dir: outputs/transform-haar-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-metal-MOOD.yaml b/configs/models/transform-haar-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fcae612f29661fb65852e278227ff9f6962dc77c --- /dev/null +++ b/configs/models/transform-haar-metal-MOOD.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true 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+drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-metal-MOOD/checkpoints +save_log: runs/transform-haar-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-metal-MOOD/metrics.json +prediction_output_dir: outputs/transform-haar-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-metal-NNRS.yaml b/configs/models/transform-haar-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..10cd6264c27547895e385833b8d82643ee9eedb3 --- /dev/null +++ b/configs/models/transform-haar-metal-NNRS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 + '8': 943 + 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+ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: haar +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-metal-NNRS/checkpoints +save_log: runs/transform-haar-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-metal-NNRS/metrics.json +prediction_output_dir: outputs/transform-haar-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-metal-OCN.yaml b/configs/models/transform-haar-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f57ca3ac314c3ee70f556238cd5704cc08ea475c --- /dev/null +++ b/configs/models/transform-haar-metal-OCN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 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cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: haar +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-metal-OCN/checkpoints +save_log: runs/transform-haar-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-metal-OCN/metrics.json +prediction_output_dir: outputs/transform-haar-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-metal-OS.yaml b/configs/models/transform-haar-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..643db02d00d396650099d03a7f06b2fa74409c1d --- /dev/null +++ b/configs/models/transform-haar-metal-OS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 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+selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-metal-OS/checkpoints +save_log: runs/transform-haar-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-metal-OS/metrics.json +prediction_output_dir: outputs/transform-haar-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-metal-PSGO.yaml b/configs/models/transform-haar-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bd9adacaade27806ad60ef111bfe0ac2aa663e25 --- /dev/null +++ b/configs/models/transform-haar-metal-PSGO.yaml 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+evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: haar +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-metal-PSGO/checkpoints +save_log: runs/transform-haar-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-metal-PSGO/metrics.json +prediction_output_dir: outputs/transform-haar-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-oxygen-CN.yaml b/configs/models/transform-haar-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..dec456c3536f92139006efdbe6a258ec9b982426 --- /dev/null +++ b/configs/models/transform-haar-oxygen-CN.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false 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+ '26.0': 14 + '29.0': 57 + '31.0': 32 + '33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: haar +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-oxygen-CN/checkpoints +save_log: runs/transform-haar-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-oxygen-CN/metrics.json +prediction_output_dir: outputs/transform-haar-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-oxygen-CN2.yaml b/configs/models/transform-haar-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6eeaaa52333736eef5da7414313afb77a381c8d7 --- /dev/null +++ b/configs/models/transform-haar-oxygen-CN2.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + - 23 + - 24 + - 25 + - 26 + - 27 + mode: Cls + cnts: + 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0.0 +task: CN2 +out: 28 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-oxygen-CN2/checkpoints +save_log: runs/transform-haar-oxygen-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-oxygen-CN2/metrics.json +prediction_output_dir: outputs/transform-haar-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-oxygen-NNOSM.yaml b/configs/models/transform-haar-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8d40a3604ec523f2819bd024d3db07fa1a998516 --- /dev/null +++ b/configs/models/transform-haar-oxygen-NNOSM.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 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datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: haar +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-oxygen-NNOSM/checkpoints +save_log: runs/transform-haar-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 +regression_output: standardized +regression_target_mean: 2.3544917085669193 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-oxygen-NNOSM.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-oxygen-NNOSM/metrics.json +prediction_output_dir: outputs/transform-haar-oxygen-NNOSM/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-oxygen-NNRS.yaml b/configs/models/transform-haar-oxygen-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..03a7c097b577887ef411fd0a8ecbf356fc3c27b9 --- /dev/null +++ b/configs/models/transform-haar-oxygen-NNRS.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: 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+categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/transform-haar-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-haar-oxygen-PSGO.yaml b/configs/models/transform-haar-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..583fd768a413936721e3c0c17db92dee9dade566 --- /dev/null +++ b/configs/models/transform-haar-oxygen-PSGO.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 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+spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: haar +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-haar-oxygen-PSGO/checkpoints +save_log: runs/transform-haar-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-haar-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-haar-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/transform-haar-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-metal-CN.yaml b/configs/models/transform-stft-metal-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8a4932c571c241f958561b0c1efd338dedb960ef --- /dev/null +++ b/configs/models/transform-stft-metal-CN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 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+group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-metal-CN/checkpoints +save_log: runs/transform-stft-metal-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-metal-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-metal-CN/metrics.json +prediction_output_dir: outputs/transform-stft-metal-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-metal-CN2.yaml b/configs/models/transform-stft-metal-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7c8c01a188b0993cde4977400d3e48d8aa2f08d7 --- /dev/null +++ b/configs/models/transform-stft-metal-CN2.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 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0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN2 +out: 23 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-metal-CN2/checkpoints +save_log: runs/transform-stft-metal-CN2/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-metal-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-metal-CN2/metrics.json +prediction_output_dir: outputs/transform-stft-metal-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-metal-MOOD.yaml b/configs/models/transform-stft-metal-MOOD.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d58ccb76dad0316cae7f01cefa9eda271a59ffeb --- /dev/null +++ b/configs/models/transform-stft-metal-MOOD.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 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18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: MOOD +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-metal-MOOD/checkpoints +save_log: runs/transform-stft-metal-MOOD/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.14417449389347123 +regression_output: standardized +regression_target_mean: 2.6956286226510517 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-metal-MOOD.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-metal-MOOD/metrics.json +prediction_output_dir: outputs/transform-stft-metal-MOOD/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-metal-NNRS.yaml b/configs/models/transform-stft-metal-NNRS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..65640796ea2d82e79b361c563b7484cf20ff26b8 --- /dev/null +++ b/configs/models/transform-stft-metal-NNRS.yaml @@ -0,0 +1,530 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 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+add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-metal-NNRS/checkpoints +save_log: runs/transform-stft-metal-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.04554101812618681 +regression_output: standardized +regression_target_mean: 0.06297209788925057 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-metal-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-metal-NNRS/metrics.json +prediction_output_dir: outputs/transform-stft-metal-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-metal-OCN.yaml b/configs/models/transform-stft-metal-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e216f226eaca6f91521833dda393684fbccf150f --- /dev/null +++ b/configs/models/transform-stft-metal-OCN.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false 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21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/computed/metal.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-metal-OCN/checkpoints +save_log: runs/transform-stft-metal-OCN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-metal-OCN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-metal-OCN/metrics.json +prediction_output_dir: outputs/transform-stft-metal-OCN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-metal-OS.yaml b/configs/models/transform-stft-metal-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2f262a0203b61517559dd2bf052a3124921bf0cd --- /dev/null +++ b/configs/models/transform-stft-metal-OS.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 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weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-metal-OS/checkpoints +save_log: runs/transform-stft-metal-OS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-metal-OS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-metal-OS/metrics.json +prediction_output_dir: outputs/transform-stft-metal-OS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-metal-PSGO.yaml b/configs/models/transform-stft-metal-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..71ce3ddfa3b3e0cdeeb4eb6de8e59907791c85b3 --- /dev/null +++ b/configs/models/transform-stft-metal-PSGO.yaml @@ -0,0 +1,529 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + 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false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 68 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-metal-PSGO/checkpoints +save_log: runs/transform-stft-metal-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-metal-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-metal-PSGO/metrics.json +prediction_output_dir: outputs/transform-stft-metal-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-oxygen-CN.yaml b/configs/models/transform-stft-oxygen-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d635e8d6b0fedbe623d492124f029e8b1ce16052 --- /dev/null +++ b/configs/models/transform-stft-oxygen-CN.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + 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'33.0': 68 + '36.0': 38 + '38.0': 25 + '44.0': 16 + '55.0': 13 + '57.0': 22 + '58.0': 34 + '59.0': 13 + '60.0': 17 + '61.0': 43 + '62.0': 71 + '63.0': 54 + '64.0': 17 + '65.0': 21 + '71.0': 7 + '74.0': 51 + '82.0': 20 + '87.0': 10 + '92.0': 23 + '114.0': 16 + '123.0': 9 + '137.0': 9 + '139.0': 19 + '143.0': 11 + '146.0': 77 + '148.0': 16 + '155.0': 10 + '156.0': 86 + '159.0': 11 + '160.0': 101 + '164.0': 34 + '165.0': 9 + '166.0': 127 + '169.0': 13 + '170.0': 10 + '186.0': 35 + '198.0': 9 + '212.0': 18 + '227.0': 9 +data_file: datasets/computed/oxygen.csv +ckpt: None +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 6 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-oxygen-CN/checkpoints +save_log: runs/transform-stft-oxygen-CN/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-oxygen-CN.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-oxygen-CN/metrics.json +prediction_output_dir: outputs/transform-stft-oxygen-CN/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-oxygen-CN2.yaml b/configs/models/transform-stft-oxygen-CN2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bc2ddd622cff952899f05d5bb635055f41d51093 --- /dev/null +++ b/configs/models/transform-stft-oxygen-CN2.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 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+graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-oxygen-CN2.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-oxygen-CN2/metrics.json +prediction_output_dir: outputs/transform-stft-oxygen-CN2/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-oxygen-NNOSM.yaml b/configs/models/transform-stft-oxygen-NNOSM.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ce493041767e32357f2f607f940b823c525bbc25 --- /dev/null +++ b/configs/models/transform-stft-oxygen-NNOSM.yaml @@ -0,0 +1,493 @@ +ckpt_strict: true 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+validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: test +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 7 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNOSM +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-oxygen-NNOSM/checkpoints +save_log: runs/transform-stft-oxygen-NNOSM/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.6995715911464618 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128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 1250 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: NNRS +out: 1 +save_metric: mse +selection_metric: r2 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-oxygen-NNRS/checkpoints +save_log: runs/transform-stft-oxygen-NNRS/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 0.07227841900213186 +regression_output: standardized +regression_target_mean: 0.11656018220897742 +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-oxygen-NNRS.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-oxygen-NNRS/metrics.json +prediction_output_dir: outputs/transform-stft-oxygen-NNRS/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/models/transform-stft-oxygen-PSGO.yaml b/configs/models/transform-stft-oxygen-PSGO.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3f43a65ff7c7b7f799dd60f9e34f4141ccd66b6b --- /dev/null +++ b/configs/models/transform-stft-oxygen-PSGO.yaml @@ -0,0 +1,492 @@ +ckpt_strict: true +exp_name: TEST +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: true +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.001 +test_set: test +OS: + idx: 0 + num: 2 + value: + - -2.0 + - -1.0 + label: + - 0 + - 1 + mode: Cls + cnts: + '-2.0': 27762 + '-1.0': 112 +CN: + idx: 1 + num: 6 + value: + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + mode: Cls + cnts: + '2.0': 1708 + '3.0': 3658 + '4.0': 3315 + '5.0': 1374 + '6.0': 17681 + '7.0': 138 +NNRS: + idx: 2 + mode: Reg +NNAS: + idx: 3 + mode: Reg +NNOSM: + idx: 4 + mode: Reg +CN2: + idx: 5 + num: 28 + value: + - 0.0 + - 1.0 + - 2.0 + - 3.0 + - 4.0 + - 5.0 + - 6.0 + - 7.0 + - 8.0 + - 9.0 + - 10.0 + - 11.0 + - 12.0 + - 13.0 + - 14.0 + - 15.0 + - 16.0 + - 17.0 + - 18.0 + - 19.0 + - 20.0 + - 21.0 + - 22.0 + - 23.0 + - 24.0 + - 25.0 + - 26.0 + - 28.0 + label: + - 0 + - 1 + - 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+spectral_decomposition: stft +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: PSGO +out: 62 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group_stratified +group_column: material_id +split_seed: 42 +split_file: data/splits/final/oxygen.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: runs/transform-stft-oxygen-PSGO/checkpoints +save_log: runs/transform-stft-oxygen-PSGO/logs +save_final_checkpoint: false +fail_if_run_exists: true +multi_task: None +stratify_task: CN +categories: +- 1 +ele_dict: + O: 0 +min_log_data: 6.265807254999918 +max_log_data: 6.3973002539859385 +exp_param: +- train_size +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 4 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +config: configs/models/transform-stft-oxygen-PSGO.yaml +eval_batch_size: 128 +metrics_output: outputs/transform-stft-oxygen-PSGO/metrics.json +prediction_output_dir: outputs/transform-stft-oxygen-PSGO/predictions +reference_device: cuda +inference_backend: + cuda_matmul_allow_tf32: true + cudnn_allow_tf32: true diff --git a/configs/registry.json 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"evaluation_batch_size": 128, + "evaluations": { + "test": { + "n": 114, + "reference_predictions": "reference_predictions/transfer/baselines/random_forest/OCN/target_only-50-test.csv", + "expected_f1": 0.27002417189174405 + } + }, + "training_data": "datasets/transfer/train/OCN/scratch_50.csv", + "training_partition": "data/splits/transfer/manifest.json", + "checkpoint_selection": "single target-only fit", + "estimator_parameters": { + "bootstrap": true, + "ccp_alpha": 0.0, + "class_weight": null, + "criterion": "gini", + "max_depth": null, + "max_features": "sqrt", + "max_leaf_nodes": null, + "max_samples": null, + "min_impurity_decrease": 0.0, + "min_samples_leaf": 1, + "min_samples_split": 2, + "min_weight_fraction_leaf": 0.0, + "monotonic_cst": null, + "n_estimators": 100, + "n_jobs": 2, + "oob_score": false, + "random_state": 42, + "verbose": 0, + "warm_start": false + }, + "library_version": "1.6.1" + } + ] +} diff --git a/configs/transfer/baselines/amformer/CN/scratch-10.yaml b/configs/transfer/baselines/amformer/CN/scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3349a0b7830cbef99356a9c88b79b4e2c6768e71 --- /dev/null +++ b/configs/transfer/baselines/amformer/CN/scratch-10.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/CN/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-CN-scratch-10/training +save_log: outputs/transfer-baselines/transfer-amformer-CN-scratch-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/amformer/CN/scratch-25.yaml b/configs/transfer/baselines/amformer/CN/scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..db0e69a245ebd2d265cb2f41a645b187609e66fb --- /dev/null +++ b/configs/transfer/baselines/amformer/CN/scratch-25.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 16 + 5: 13 + 6: 3 +data_file: datasets/transfer/train/CN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-CN-scratch-25/training +save_log: outputs/transfer-baselines/transfer-amformer-CN-scratch-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 16 +- 13 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/amformer/CN/scratch-50.yaml b/configs/transfer/baselines/amformer/CN/scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c6a7ee501887d3240bb3e5fe1747ec905f81bbef --- /dev/null +++ b/configs/transfer/baselines/amformer/CN/scratch-50.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 36 + 5: 21 + 6: 4 +data_file: datasets/transfer/train/CN/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-CN-scratch-50/training +save_log: outputs/transfer-baselines/transfer-amformer-CN-scratch-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 36 +- 21 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/amformer/CN/source.yaml b/configs/transfer/baselines/amformer/CN/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2eceb76d2891959635f4061213c59856be7cf6c7 --- /dev/null +++ b/configs/transfer/baselines/amformer/CN/source.yaml @@ -0,0 +1,201 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 104 + 3: 123 + 4: 2217 + 5: 466 + 6: 15968 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-CN-source/training +save_log: outputs/transfer-baselines/transfer-amformer-CN-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: &id001 +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: *id001 + n: 18878 +model_num_parameters: 2168239 diff --git a/configs/transfer/baselines/amformer/CN/tl-10.yaml b/configs/transfer/baselines/amformer/CN/tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e93dd4b44d7bda3a21d38299c8eed37599179485 --- /dev/null +++ b/configs/transfer/baselines/amformer/CN/tl-10.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/CN/tl_10.csv +ckpt: checkpoints/transfer/baselines/amformer/CN/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-CN-tl-10/training +save_log: outputs/transfer-baselines/transfer-amformer-CN-tl-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/amformer/CN/tl-25.yaml b/configs/transfer/baselines/amformer/CN/tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..284929a87f0056e4373767525b86db5dee2bf088 --- /dev/null +++ b/configs/transfer/baselines/amformer/CN/tl-25.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 16 + 5: 13 + 6: 3 +data_file: datasets/transfer/train/CN/tl_25.csv +ckpt: checkpoints/transfer/baselines/amformer/CN/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-CN-tl-25/training +save_log: outputs/transfer-baselines/transfer-amformer-CN-tl-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 16 +- 13 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/amformer/CN/tl-50.yaml b/configs/transfer/baselines/amformer/CN/tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5c142479057ff7f28a0b8b0edbd4605bdb73e1af --- /dev/null +++ b/configs/transfer/baselines/amformer/CN/tl-50.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 36 + 5: 21 + 6: 4 +data_file: datasets/transfer/train/CN/tl_50.csv +ckpt: checkpoints/transfer/baselines/amformer/CN/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-CN-tl-50/training +save_log: outputs/transfer-baselines/transfer-amformer-CN-tl-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 36 +- 21 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/amformer/OCN/scratch-10.yaml b/configs/transfer/baselines/amformer/OCN/scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e2f451996b9a161dc24a261fa33aa1c6e9ed10e8 --- /dev/null +++ b/configs/transfer/baselines/amformer/OCN/scratch-10.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/OCN/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OCN-scratch-10/training +save_log: outputs/transfer-baselines/transfer-amformer-OCN-scratch-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/amformer/OCN/scratch-25.yaml b/configs/transfer/baselines/amformer/OCN/scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..226e58318b07a3a642b3ca53ee64aee21aa00a6b --- /dev/null +++ b/configs/transfer/baselines/amformer/OCN/scratch-25.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 17 + 5: 12 + 6: 3 +data_file: datasets/transfer/train/OCN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OCN-scratch-25/training +save_log: outputs/transfer-baselines/transfer-amformer-OCN-scratch-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 17 +- 12 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/amformer/OCN/scratch-50.yaml b/configs/transfer/baselines/amformer/OCN/scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a3aa11393593c698d9f17641fa4d39765fbe629e --- /dev/null +++ b/configs/transfer/baselines/amformer/OCN/scratch-50.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 37 + 5: 20 + 6: 4 +data_file: datasets/transfer/train/OCN/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OCN-scratch-50/training +save_log: outputs/transfer-baselines/transfer-amformer-OCN-scratch-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 37 +- 20 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/amformer/OCN/source.yaml b/configs/transfer/baselines/amformer/OCN/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4e0d908c8b7d6bd77dfcf4f5aa2396527f40916e --- /dev/null +++ b/configs/transfer/baselines/amformer/OCN/source.yaml @@ -0,0 +1,201 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 105 + 3: 123 + 4: 2220 + 5: 464 + 6: 15966 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OCN-source/training +save_log: outputs/transfer-baselines/transfer-amformer-OCN-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: &id001 +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: *id001 + n: 18878 +model_num_parameters: 2168239 diff --git a/configs/transfer/baselines/amformer/OCN/tl-10.yaml b/configs/transfer/baselines/amformer/OCN/tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1ad10080e41e74fd02bf7ed7fae19f326a7be0e6 --- /dev/null +++ b/configs/transfer/baselines/amformer/OCN/tl-10.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/OCN/tl_10.csv +ckpt: checkpoints/transfer/baselines/amformer/OCN/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OCN-tl-10/training +save_log: outputs/transfer-baselines/transfer-amformer-OCN-tl-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/amformer/OCN/tl-25.yaml b/configs/transfer/baselines/amformer/OCN/tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b78d05698a158d90641ab1f51eefc9a295a1b6c1 --- /dev/null +++ b/configs/transfer/baselines/amformer/OCN/tl-25.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 17 + 5: 12 + 6: 3 +data_file: datasets/transfer/train/OCN/tl_25.csv +ckpt: checkpoints/transfer/baselines/amformer/OCN/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OCN-tl-25/training +save_log: outputs/transfer-baselines/transfer-amformer-OCN-tl-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 17 +- 12 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/amformer/OCN/tl-50.yaml b/configs/transfer/baselines/amformer/OCN/tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8741e0069e0f25bd788803358bea6c648d1b6454 --- /dev/null +++ b/configs/transfer/baselines/amformer/OCN/tl-50.yaml @@ -0,0 +1,220 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 37 + 5: 20 + 6: 4 +data_file: datasets/transfer/train/OCN/tl_50.csv +ckpt: checkpoints/transfer/baselines/amformer/OCN/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OCN-tl-50/training +save_log: outputs/transfer-baselines/transfer-amformer-OCN-tl-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 37 +- 20 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/amformer/OS/scratch-10.yaml b/configs/transfer/baselines/amformer/OS/scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..19b5aa1388bc36ea305aaf6bb58abd68b22ec3d5 --- /dev/null +++ b/configs/transfer/baselines/amformer/OS/scratch-10.yaml @@ -0,0 +1,219 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9 + 2: 5 + 3: 5 + 4: 10 + 5: 0 +data_file: datasets/transfer/train/OS/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OS-scratch-10/training +save_log: outputs/transfer-baselines/transfer-amformer-OS-scratch-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 9 +- 5 +- 5 +- 10 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/amformer/OS/scratch-25.yaml b/configs/transfer/baselines/amformer/OS/scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5d713c249098eff1a89e84bba6a4ea11211c3243 --- /dev/null +++ b/configs/transfer/baselines/amformer/OS/scratch-25.yaml @@ -0,0 +1,219 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 24 + 2: 12 + 3: 14 + 4: 22 + 5: 0 +data_file: datasets/transfer/train/OS/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OS-scratch-25/training +save_log: outputs/transfer-baselines/transfer-amformer-OS-scratch-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 24 +- 12 +- 14 +- 22 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/amformer/OS/scratch-50.yaml b/configs/transfer/baselines/amformer/OS/scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6be1c2b62849521013cf725ff76ebb40b4129fcc --- /dev/null +++ b/configs/transfer/baselines/amformer/OS/scratch-50.yaml @@ -0,0 +1,219 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 47 + 2: 22 + 3: 29 + 4: 45 + 5: 0 +data_file: datasets/transfer/train/OS/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OS-scratch-50/training +save_log: outputs/transfer-baselines/transfer-amformer-OS-scratch-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 47 +- 22 +- 29 +- 45 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/amformer/OS/source.yaml b/configs/transfer/baselines/amformer/OS/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..307c4d1a8243bdab9946a5e864b403981d5d6fb8 --- /dev/null +++ b/configs/transfer/baselines/amformer/OS/source.yaml @@ -0,0 +1,201 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9821 + 2: 440 + 3: 5109 + 4: 2675 + 5: 833 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OS-source/training +save_log: outputs/transfer-baselines/transfer-amformer-OS-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: &id001 +- 9821 +- 440 +- 5109 +- 2675 +- 833 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: *id001 + n: 18878 +model_num_parameters: 2168239 diff --git a/configs/transfer/baselines/amformer/OS/tl-10.yaml b/configs/transfer/baselines/amformer/OS/tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0f817c5bb247bc3a49204241398a4fd33c0c1ce7 --- /dev/null +++ b/configs/transfer/baselines/amformer/OS/tl-10.yaml @@ -0,0 +1,219 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9 + 2: 5 + 3: 5 + 4: 10 + 5: 0 +data_file: datasets/transfer/train/OS/tl_10.csv +ckpt: checkpoints/transfer/baselines/amformer/OS/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OS-tl-10/training +save_log: outputs/transfer-baselines/transfer-amformer-OS-tl-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 9 +- 5 +- 5 +- 10 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/amformer/OS/tl-25.yaml b/configs/transfer/baselines/amformer/OS/tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..515a1494be1412dcd42964af42e7f70949708160 --- /dev/null +++ b/configs/transfer/baselines/amformer/OS/tl-25.yaml @@ -0,0 +1,219 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 24 + 2: 12 + 3: 14 + 4: 22 + 5: 0 +data_file: datasets/transfer/train/OS/tl_25.csv +ckpt: checkpoints/transfer/baselines/amformer/OS/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OS-tl-25/training +save_log: outputs/transfer-baselines/transfer-amformer-OS-tl-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 24 +- 12 +- 14 +- 22 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/amformer/OS/tl-50.yaml b/configs/transfer/baselines/amformer/OS/tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..22e566d2fa6f2a4e76e53cf1450eea22f1d8f03a --- /dev/null +++ b/configs/transfer/baselines/amformer/OS/tl-50.yaml @@ -0,0 +1,219 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.3 +ff_dropout: 0.2 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 16 +heads: 4 +num_layers: 2 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 2 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 47 + 2: 22 + 3: 29 + 4: 45 + 5: 0 +data_file: datasets/transfer/train/OS/tl_50.csv +ckpt: checkpoints/transfer/baselines/amformer/OS/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: amformer +spectral_pair_tokens: false +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-amformer-OS-tl-50/training +save_log: outputs/transfer-baselines/transfer-amformer-OS-tl-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_embedding +baseline_implementation: naive_tabular_amformer +xas_regression_output: raw +class_counts: +- 47 +- 22 +- 29 +- 45 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 2168239 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/direct_nn/CN/adaptation-source.yaml b/configs/transfer/baselines/direct_nn/CN/adaptation-source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..95648e0a53012b9dc5d3ccef2454b137c002db97 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/adaptation-source.yaml @@ -0,0 +1,204 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 104 + 3: 123 + 4: 2217 + 5: 466 + 6: 15968 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/direct_nn/CN/adaptation-source +save_log: outputs/transfer-baselines/direct_nn/CN/adaptation-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: &id001 +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: *id001 + n: 18878 +model_num_parameters: 167699 diff --git a/configs/transfer/baselines/direct_nn/CN/scratch-10.yaml b/configs/transfer/baselines/direct_nn/CN/scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..77faa9b73dfef1a921322ae5b98b01cffa0dd5cf --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/scratch-10.yaml @@ -0,0 +1,223 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/CN/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 5 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-CN-scratch-10/training +save_log: outputs/transfer-baselines/transfer-direct_nn-CN-scratch-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/direct_nn/CN/scratch-25.yaml b/configs/transfer/baselines/direct_nn/CN/scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..dd9919862c462616df44750a88805f7f99f83e3b --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/scratch-25.yaml @@ -0,0 +1,223 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 16 + 5: 13 + 6: 3 +data_file: datasets/transfer/train/CN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-CN-scratch-25/training +save_log: outputs/transfer-baselines/transfer-direct_nn-CN-scratch-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 16 +- 13 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/direct_nn/CN/scratch-50.yaml b/configs/transfer/baselines/direct_nn/CN/scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1fe938c7f11cd6460b7d6a45e4b1f04341ce99e3 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/scratch-50.yaml @@ -0,0 +1,223 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 36 + 5: 21 + 6: 4 +data_file: datasets/transfer/train/CN/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 15 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-CN-scratch-50/training +save_log: outputs/transfer-baselines/transfer-direct_nn-CN-scratch-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 36 +- 21 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/direct_nn/CN/source.yaml b/configs/transfer/baselines/direct_nn/CN/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f92061b5590beb615cf2726a2fb936b54ad5ff7b --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/source.yaml @@ -0,0 +1,204 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 104 + 3: 123 + 4: 2217 + 5: 466 + 6: 15968 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-CN-source/training +save_log: outputs/transfer-baselines/transfer-direct_nn-CN-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: &id001 +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: *id001 + n: 18878 +model_num_parameters: 167699 diff --git a/configs/transfer/baselines/direct_nn/CN/tl-10.yaml b/configs/transfer/baselines/direct_nn/CN/tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f3514a7898cf3ac7e76c62f0b451f076b3d83dbc --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/tl-10.yaml @@ -0,0 +1,234 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/CN/tl_10.csv +ckpt: checkpoints/transfer/baselines/direct_nn/CN/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-CN-tl-10/training +save_log: outputs/transfer-baselines/transfer-direct_nn-CN-tl-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/direct_nn/CN/tl-25.yaml b/configs/transfer/baselines/direct_nn/CN/tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f2b682ca1da6c6050f0c2bc14639ac797f9e96b5 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/tl-25.yaml @@ -0,0 +1,234 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 16 + 5: 13 + 6: 3 +data_file: datasets/transfer/train/CN/tl_25.csv +ckpt: checkpoints/transfer/baselines/direct_nn/CN/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-CN-tl-25/training +save_log: outputs/transfer-baselines/transfer-direct_nn-CN-tl-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 16 +- 13 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/direct_nn/CN/tl-50.yaml b/configs/transfer/baselines/direct_nn/CN/tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..cde8b279737b54dd3beee10f440f4b77ce363e4d --- /dev/null +++ b/configs/transfer/baselines/direct_nn/CN/tl-50.yaml @@ -0,0 +1,234 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 36 + 5: 21 + 6: 4 +data_file: datasets/transfer/train/CN/tl_50.csv +ckpt: checkpoints/transfer/baselines/direct_nn/CN/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-CN-tl-50/training +save_log: outputs/transfer-baselines/transfer-direct_nn-CN-tl-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 36 +- 21 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/direct_nn/OCN/adaptation-source.yaml b/configs/transfer/baselines/direct_nn/OCN/adaptation-source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..52c4f51cd70d73d2d0eaea940842db607dfbc1b5 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/adaptation-source.yaml @@ -0,0 +1,204 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 105 + 3: 123 + 4: 2220 + 5: 464 + 6: 15966 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/direct_nn/OCN/adaptation-source +save_log: outputs/transfer-baselines/direct_nn/OCN/adaptation-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: &id001 +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: *id001 + n: 18878 +model_num_parameters: 167699 diff --git a/configs/transfer/baselines/direct_nn/OCN/scratch-10.yaml b/configs/transfer/baselines/direct_nn/OCN/scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..88ee385fc6a1ea459d60dae83672e37577de976d --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/scratch-10.yaml @@ -0,0 +1,223 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/OCN/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 5 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OCN-scratch-10/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OCN-scratch-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/direct_nn/OCN/scratch-25.yaml b/configs/transfer/baselines/direct_nn/OCN/scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b25488a583dc17a1dcfc27b42d42decba0e4dba2 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/scratch-25.yaml @@ -0,0 +1,223 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 17 + 5: 12 + 6: 3 +data_file: datasets/transfer/train/OCN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OCN-scratch-25/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OCN-scratch-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 17 +- 12 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/direct_nn/OCN/scratch-50.yaml b/configs/transfer/baselines/direct_nn/OCN/scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2ee5bd21b28496ef3ba36360e0393dd51207af92 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/scratch-50.yaml @@ -0,0 +1,223 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 37 + 5: 20 + 6: 4 +data_file: datasets/transfer/train/OCN/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 15 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OCN-scratch-50/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OCN-scratch-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 37 +- 20 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/direct_nn/OCN/source.yaml b/configs/transfer/baselines/direct_nn/OCN/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4390c52ef13a0f7635240221c14468c94df133c7 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/source.yaml @@ -0,0 +1,204 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 105 + 3: 123 + 4: 2220 + 5: 464 + 6: 15966 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OCN-source/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OCN-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: &id001 +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: *id001 + n: 18878 +model_num_parameters: 167699 diff --git a/configs/transfer/baselines/direct_nn/OCN/tl-10.yaml b/configs/transfer/baselines/direct_nn/OCN/tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6bd562dc0ddb0739b3f4e5c799b8902f1da24b85 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/tl-10.yaml @@ -0,0 +1,234 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 4 + 3: 9 + 4: 10 + 5: 5 + 6: 1 +data_file: datasets/transfer/train/OCN/tl_10.csv +ckpt: checkpoints/transfer/baselines/direct_nn/OCN/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OCN-tl-10/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OCN-tl-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/direct_nn/OCN/tl-25.yaml b/configs/transfer/baselines/direct_nn/OCN/tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6607b2bf96ca54bdfdc322535e8a2a97bc8b4734 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/tl-25.yaml @@ -0,0 +1,234 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 16 + 3: 24 + 4: 17 + 5: 12 + 6: 3 +data_file: datasets/transfer/train/OCN/tl_25.csv +ckpt: checkpoints/transfer/baselines/direct_nn/OCN/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OCN-tl-25/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OCN-tl-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 16 +- 24 +- 17 +- 12 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/direct_nn/OCN/tl-50.yaml b/configs/transfer/baselines/direct_nn/OCN/tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f4b6eb5ed0cde1f5c738165cb04eea42c9e3f7ec --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OCN/tl-50.yaml @@ -0,0 +1,234 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 29 + 3: 53 + 4: 37 + 5: 20 + 6: 4 +data_file: datasets/transfer/train/OCN/tl_50.csv +ckpt: checkpoints/transfer/baselines/direct_nn/OCN/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OCN-tl-50/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OCN-tl-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 29 +- 53 +- 37 +- 20 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/direct_nn/OS/adaptation-source.yaml b/configs/transfer/baselines/direct_nn/OS/adaptation-source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a06074de62b30802308126a450eecc9af73d5f44 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/adaptation-source.yaml @@ -0,0 +1,204 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9821 + 2: 440 + 3: 5109 + 4: 2675 + 5: 833 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/direct_nn/OS/adaptation-source +save_log: outputs/transfer-baselines/direct_nn/OS/adaptation-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: &id001 +- 9821 +- 440 +- 5109 +- 2675 +- 833 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: *id001 + n: 18878 +model_num_parameters: 167699 diff --git a/configs/transfer/baselines/direct_nn/OS/scratch-10.yaml b/configs/transfer/baselines/direct_nn/OS/scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1c1207b4290b3e8317aea7ad97a64f8196157eb7 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/scratch-10.yaml @@ -0,0 +1,222 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9 + 2: 5 + 3: 5 + 4: 10 + 5: 0 +data_file: datasets/transfer/train/OS/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 5 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OS-scratch-10/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OS-scratch-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 9 +- 5 +- 5 +- 10 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/direct_nn/OS/scratch-25.yaml b/configs/transfer/baselines/direct_nn/OS/scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..dc0f0fad85a4dd2f947a349fcb7c560ce491ab66 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/scratch-25.yaml @@ -0,0 +1,222 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 24 + 2: 12 + 3: 14 + 4: 22 + 5: 0 +data_file: datasets/transfer/train/OS/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OS-scratch-25/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OS-scratch-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 24 +- 12 +- 14 +- 22 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/direct_nn/OS/scratch-50.yaml b/configs/transfer/baselines/direct_nn/OS/scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..390ea652ea4be37b98acd50df5328851050ba269 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/scratch-50.yaml @@ -0,0 +1,222 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 47 + 2: 22 + 3: 29 + 4: 45 + 5: 0 +data_file: datasets/transfer/train/OS/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 15 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OS-scratch-50/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OS-scratch-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 47 +- 22 +- 29 +- 45 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/direct_nn/OS/source.yaml b/configs/transfer/baselines/direct_nn/OS/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6879de4c8fef6fad2f9c76e4be9d98c217ff602a --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/source.yaml @@ -0,0 +1,204 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9821 + 2: 440 + 3: 5109 + 4: 2675 + 5: 833 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OS-source/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OS-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: &id001 +- 9821 +- 440 +- 5109 +- 2675 +- 833 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: *id001 + n: 18878 +model_num_parameters: 167699 diff --git a/configs/transfer/baselines/direct_nn/OS/tl-10.yaml b/configs/transfer/baselines/direct_nn/OS/tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3b293d937b3869917eae6b61cf1fbd08a844944c --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/tl-10.yaml @@ -0,0 +1,233 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9 + 2: 5 + 3: 5 + 4: 10 + 5: 0 +data_file: datasets/transfer/train/OS/tl_10.csv +ckpt: checkpoints/transfer/baselines/direct_nn/OS/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OS-tl-10/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OS-tl-10/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 9 +- 5 +- 5 +- 10 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/direct_nn/OS/tl-25.yaml b/configs/transfer/baselines/direct_nn/OS/tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a281e0d7fdeda426d974a26def3665e712f235d3 --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/tl-25.yaml @@ -0,0 +1,233 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 24 + 2: 12 + 3: 14 + 4: 22 + 5: 0 +data_file: datasets/transfer/train/OS/tl_25.csv +ckpt: checkpoints/transfer/baselines/direct_nn/OS/adaptation-source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OS-tl-25/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OS-tl-25/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 24 +- 12 +- 14 +- 22 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/direct_nn/OS/tl-50.yaml b/configs/transfer/baselines/direct_nn/OS/tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b8c52e4ee967c9e11d826b666433b553ebbe5a4e --- /dev/null +++ b/configs/transfer/baselines/direct_nn/OS/tl-50.yaml @@ -0,0 +1,233 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 47 + 2: 22 + 3: 29 + 4: 45 + 5: 0 +data_file: datasets/transfer/train/OS/tl_50.csv +ckpt: checkpoints/transfer/baselines/direct_nn/OS/source.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: direct_nn +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-direct_nn-OS-tl-50/training +save_log: outputs/transfer-baselines/transfer-direct_nn-OS-tl-50/logs +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +xas_interleaved_input: true +xas_input_mode: same_information +baseline_input_information: intensity+energy+categorical_onehot +baseline_implementation: input_matched_supervised_baseline +xas_dropout: 0.15 +xas_mlp_hidden_dim: 256 +xas_mlp_bottleneck_dim: 128 +xas_regression_output: raw +class_counts: +- 47 +- 22 +- 29 +- 45 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +model_num_parameters: 167699 +transfer_head_training_classes: +- 1 +- 2 +- 3 +- 4 +checkpoint_policy: last +adaptation_strategy: full_finetune +adaptation_head_scope: last_linear +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.0 +ordinal_penalty_weight: 0.0 +optimizer_class: AdamW +initial_trainable_scope: all_parameters +encoder_freeze_epochs: 0 +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + configured_base_lr: 0.0001 + constant_learning_rate: false + optimizer_step_zero_lr: warmup schedule floor, not configured base LR +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/random_forest/CN/source.yaml b/configs/transfer/baselines/random_forest/CN/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5c1f502baabb63657b79b88267b9995e1f4c78f7 --- /dev/null +++ b/configs/transfer/baselines/random_forest/CN/source.yaml @@ -0,0 +1,195 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 104 + 3: 123 + 4: 2217 + 5: 466 + 6: 15968 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-CN-source/training +save_log: outputs/transfer-baselines/transfer-random_forest-CN-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: *id001 + n: 18878 diff --git a/configs/transfer/baselines/random_forest/CN/target_only-10.yaml b/configs/transfer/baselines/random_forest/CN/target_only-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e0d6b627c16d4fdee433641408ecea6475c286b4 --- /dev/null +++ b/configs/transfer/baselines/random_forest/CN/target_only-10.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 104 + 3: 123 + 4: 2217 + 5: 466 + 6: 15968 +data_file: datasets/transfer/train/CN/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-CN-target_only-10/training +save_log: outputs/transfer-baselines/transfer-random_forest-CN-target_only-10/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/random_forest/CN/target_only-25.yaml b/configs/transfer/baselines/random_forest/CN/target_only-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..5be3779434dca6b2a93059a1e19e66dfac79cf43 --- /dev/null +++ b/configs/transfer/baselines/random_forest/CN/target_only-25.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 104 + 3: 123 + 4: 2217 + 5: 466 + 6: 15968 +data_file: datasets/transfer/train/CN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-CN-target_only-25/training +save_log: outputs/transfer-baselines/transfer-random_forest-CN-target_only-25/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/random_forest/CN/target_only-50.yaml b/configs/transfer/baselines/random_forest/CN/target_only-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ee3d8e3cd574f1f3264f5d7b4bf133a7abb9732d --- /dev/null +++ b/configs/transfer/baselines/random_forest/CN/target_only-50.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 104 + 3: 123 + 4: 2217 + 5: 466 + 6: 15968 +data_file: datasets/transfer/train/CN/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-CN-target_only-50/training +save_log: outputs/transfer-baselines/transfer-random_forest-CN-target_only-50/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/random_forest/OCN/source.yaml b/configs/transfer/baselines/random_forest/OCN/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..436010f41eab5bd57fe0d37ab1346363a5037228 --- /dev/null +++ b/configs/transfer/baselines/random_forest/OCN/source.yaml @@ -0,0 +1,195 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 105 + 3: 123 + 4: 2220 + 5: 464 + 6: 15966 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-OCN-source/training +save_log: outputs/transfer-baselines/transfer-random_forest-OCN-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: *id001 + n: 18878 diff --git a/configs/transfer/baselines/random_forest/OCN/target_only-10.yaml b/configs/transfer/baselines/random_forest/OCN/target_only-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..739f912e30d5a4a10b4aa302ca4b3802e6517ec5 --- /dev/null +++ b/configs/transfer/baselines/random_forest/OCN/target_only-10.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 105 + 3: 123 + 4: 2220 + 5: 464 + 6: 15966 +data_file: datasets/transfer/train/OCN/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-OCN-target_only-10/training +save_log: outputs/transfer-baselines/transfer-random_forest-OCN-target_only-10/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/random_forest/OCN/target_only-25.yaml b/configs/transfer/baselines/random_forest/OCN/target_only-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..022f0841adef214e58e9d304ca1bc7afa25d4a0f --- /dev/null +++ b/configs/transfer/baselines/random_forest/OCN/target_only-25.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 105 + 3: 123 + 4: 2220 + 5: 464 + 6: 15966 +data_file: datasets/transfer/train/OCN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-OCN-target_only-25/training +save_log: outputs/transfer-baselines/transfer-random_forest-OCN-target_only-25/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/random_forest/OCN/target_only-50.yaml b/configs/transfer/baselines/random_forest/OCN/target_only-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..34ee96db7d0ed599277074277aaea0d41a9e8860 --- /dev/null +++ b/configs/transfer/baselines/random_forest/OCN/target_only-50.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 2: 105 + 3: 123 + 4: 2220 + 5: 464 + 6: 15966 +data_file: datasets/transfer/train/OCN/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-OCN-target_only-50/training +save_log: outputs/transfer-baselines/transfer-random_forest-OCN-target_only-50/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 50 diff --git a/configs/transfer/baselines/random_forest/OS/source.yaml b/configs/transfer/baselines/random_forest/OS/source.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a2554b335821c20c3d0c6c45b62476b97097abf8 --- /dev/null +++ b/configs/transfer/baselines/random_forest/OS/source.yaml @@ -0,0 +1,195 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9821 + 2: 440 + 3: 5109 + 4: 2675 + 5: 833 +data_file: datasets/transfer/source/metal_parent_excluded.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-OS-source/training +save_log: outputs/transfer-baselines/transfer-random_forest-OS-source/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 9821 +- 440 +- 5109 +- 2675 +- 833 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: *id001 + n: 18878 diff --git a/configs/transfer/baselines/random_forest/OS/target_only-10.yaml b/configs/transfer/baselines/random_forest/OS/target_only-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ada4dfa4c05a32b0afa31ab845970ffdf2175114 --- /dev/null +++ b/configs/transfer/baselines/random_forest/OS/target_only-10.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9821 + 2: 440 + 3: 5109 + 4: 2675 + 5: 833 +data_file: datasets/transfer/train/OS/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-OS-target_only-10/training +save_log: outputs/transfer-baselines/transfer-random_forest-OS-target_only-10/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 9821 +- 440 +- 5109 +- 2675 +- 833 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 10 diff --git a/configs/transfer/baselines/random_forest/OS/target_only-25.yaml b/configs/transfer/baselines/random_forest/OS/target_only-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8707b883dd72887f8a5144da434194f8dfafce77 --- /dev/null +++ b/configs/transfer/baselines/random_forest/OS/target_only-25.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9821 + 2: 440 + 3: 5109 + 4: 2675 + 5: 833 +data_file: datasets/transfer/train/OS/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true +evaluate_test_after_training: true +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: random_forest +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer-baselines/transfer-random_forest-OS-target_only-25/training +save_log: outputs/transfer-baselines/transfer-random_forest-OS-target_only-25/logs +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +test_results_dir: null +save_optimizer_state: false +class_counts: &id001 +- 9821 +- 440 +- 5109 +- 2675 +- 833 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: *id001 + n: 18878 +transfer_manifest: data/splits/transfer/manifest.json +training_fraction: 25 diff --git a/configs/transfer/baselines/random_forest/OS/target_only-50.yaml b/configs/transfer/baselines/random_forest/OS/target_only-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bc1243903b6b7353494702d453395b5e3328d59b --- /dev/null +++ b/configs/transfer/baselines/random_forest/OS/target_only-50.yaml @@ -0,0 +1,197 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: amformer +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + 1: 9821 + 2: 440 + 3: 5109 + 4: 2675 + 5: 833 +data_file: datasets/transfer/train/OS/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: val +evaluate_during_training: true 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'26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/transfer/train/CN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/CN/scratch_25/training +save_log: outputs/transfer/CN/scratch_25/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 16 +- 24 +- 16 +- 13 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: projection +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +projection_warmup_fraction: 0.0 +projection_warmup_epochs_equivalent: 0.0 +initial_trainable_scope: all_parameters +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0001 + backbone_base_lr: 0.0001 + constant_learning_rate: false +config: configs/transfer/transfer-CN-scratch-25.yaml +metrics_output: outputs/transfer/CN/scratch_25/metrics.json +prediction_output_dir: outputs/transfer/CN/scratch_25/predictions +dat_output_dir: outputs/transfer/CN/scratch_25/arrays diff --git a/configs/transfer/transfer-CN-scratch-50.yaml b/configs/transfer/transfer-CN-scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..13e38e9c1e557d90235ff3e037ec7f373f603d4e --- /dev/null +++ b/configs/transfer/transfer-CN-scratch-50.yaml @@ -0,0 +1,569 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 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datasets/transfer/train/CN/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.2727272727272727 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 1 +min_class_groups: 1 +save_folder: outputs/transfer/CN/scratch_50/training +save_log: outputs/transfer/CN/scratch_50/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 29 +- 53 +- 36 +- 21 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +adaptation_strategy: scratch +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.2 +ordinal_penalty_power: 1.0 +hermitian_irfft: true +target_train_test_assignments: + mp-1174246: test + mp-1400906: train + mp-19009: train + mp-19306: train + mp-25383: train + mp-2931: train + mp-530177: test + mp-556550: test + mp-766823: train + mp-9172: train + mpmorph:5000K:MnCo3O8: train +checkpoint_policy: last +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +config: configs/transfer/transfer-CN-scratch-50.yaml +metrics_output: outputs/transfer/CN/scratch_50/metrics.json +prediction_output_dir: outputs/transfer/CN/scratch_50/predictions +dat_output_dir: outputs/transfer/CN/scratch_50/arrays diff --git a/configs/transfer/transfer-CN-tl-10.yaml b/configs/transfer/transfer-CN-tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8c3c41df12dbff8adf2d3201836148899a61edc0 --- /dev/null +++ b/configs/transfer/transfer-CN-tl-10.yaml @@ -0,0 +1,572 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true 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+branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/CN/tl_10/training +save_log: outputs/transfer/CN/tl_10/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +checkpoint_policy: last +adaptation_strategy: head_only +adaptation_head_scope: projection +backbone_lr_multiplier: 0.1 +unfreeze_fraction: null +ordinal_penalty_weight: 1.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 9.0e-05 +backbone_base_lr: 9.0e-06 +projection_warmup_fraction: 1.0 +projection_warmup_epochs_equivalent: 100.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 9.0e-05 + backbone_base_lr: 9.0e-06 + constant_learning_rate: false +encoder_freeze_epochs: 100 +encoder_unfreeze: false +trainable_scope: original_projection_only +effective_backbone_lr: 0.0 +ordinal_penalty_kind: adjacent_ce +native_ordinal_loss_train_labels_only: true +ordinal_auxiliary_changes_inference: false +config: configs/transfer/transfer-CN-tl-10.yaml +metrics_output: outputs/transfer/CN/tl_10/metrics.json +prediction_output_dir: outputs/transfer/CN/tl_10/predictions +dat_output_dir: outputs/transfer/CN/tl_10/arrays diff --git a/configs/transfer/transfer-CN-tl-25.yaml b/configs/transfer/transfer-CN-tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0a2690b8f3bdbe578429d792c9c1f06034ba542c --- /dev/null +++ b/configs/transfer/transfer-CN-tl-25.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 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datasets/transfer/train/CN/tl_25.csv +ckpt: checkpoints/transfer/CN/tl_25_initializer.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/CN/tl_25/training +save_log: outputs/transfer/CN/tl_25/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 16 +- 24 +- 16 +- 13 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0003 +backbone_base_lr: 2.9999999999999997e-05 +projection_warmup_fraction: 0.1 +projection_warmup_epochs_equivalent: 10.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0003 + backbone_base_lr: 2.9999999999999997e-05 + constant_learning_rate: false +config: configs/transfer/transfer-CN-tl-25.yaml +metrics_output: outputs/transfer/CN/tl_25/metrics.json +prediction_output_dir: outputs/transfer/CN/tl_25/predictions +dat_output_dir: outputs/transfer/CN/tl_25/arrays diff --git a/configs/transfer/transfer-CN-tl-50.yaml b/configs/transfer/transfer-CN-tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b0661e1ae227fac141c1f15c65ebfb4755422f9a --- /dev/null +++ b/configs/transfer/transfer-CN-tl-50.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false 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+spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: CN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/CN/tl_50/training +save_log: outputs/transfer/CN/tl_50/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 29 +- 53 +- 36 +- 21 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 0.3 +unfreeze_fraction: 0.05 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0003 +backbone_base_lr: 8.999999999999999e-05 +projection_warmup_fraction: 0.05 +projection_warmup_epochs_equivalent: 5.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0003 + backbone_base_lr: 8.999999999999999e-05 + constant_learning_rate: false +config: configs/transfer/transfer-CN-tl-50.yaml +metrics_output: outputs/transfer/CN/tl_50/metrics.json +prediction_output_dir: outputs/transfer/CN/tl_50/predictions +dat_output_dir: outputs/transfer/CN/tl_50/arrays diff --git a/configs/transfer/transfer-OCN-scratch-10.yaml b/configs/transfer/transfer-OCN-scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b30ac91aed9d067754435c64ae1a9ace8d476701 --- /dev/null +++ b/configs/transfer/transfer-OCN-scratch-10.yaml @@ -0,0 +1,569 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 4 + '3': 9 + '4': 10 + '5': 5 + '6': 1 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + mode: Cls + cnts: + '0': 28 + '1': 9 + '2': 149 + '3': 77 + '4': 254 + '5': 463 + '6': 788 + '7': 895 + '8': 943 + '9': 580 + 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datasets/transfer/train/OCN/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.2727272727272727 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 1 +min_class_groups: 1 +save_folder: outputs/transfer/OCN/scratch_10/training +save_log: outputs/transfer/OCN/scratch_10/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +adaptation_strategy: scratch +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.2 +ordinal_penalty_power: 1.0 +hermitian_irfft: true +target_train_test_assignments: + mp-1174246: test + mp-1400906: train + mp-19009: train + mp-19306: train + mp-25383: train + mp-2931: train + mp-530177: test + mp-556550: test + mp-766823: train + mp-9172: train + mpmorph:5000K:MnCo3O8: train +checkpoint_policy: last +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +config: configs/transfer/transfer-OCN-scratch-10.yaml +metrics_output: outputs/transfer/OCN/scratch_10/metrics.json +prediction_output_dir: outputs/transfer/OCN/scratch_10/predictions +dat_output_dir: outputs/transfer/OCN/scratch_10/arrays diff --git a/configs/transfer/transfer-OCN-scratch-25.yaml b/configs/transfer/transfer-OCN-scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..82b26668055b9852e692df1560006cf4d1c7a68e --- /dev/null +++ b/configs/transfer/transfer-OCN-scratch-25.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0001 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 16 + '3': 24 + '4': 17 + '5': 12 + '6': 3 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + 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'82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/transfer/train/OCN/scratch_25.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OCN/scratch_25/training +save_log: outputs/transfer/OCN/scratch_25/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 16 +- 24 +- 17 +- 12 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: projection +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0001 +backbone_base_lr: 0.0001 +projection_warmup_fraction: 0.0 +projection_warmup_epochs_equivalent: 0.0 +initial_trainable_scope: all_parameters +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0001 + backbone_base_lr: 0.0001 + constant_learning_rate: false +config: configs/transfer/transfer-OCN-scratch-25.yaml +metrics_output: outputs/transfer/OCN/scratch_25/metrics.json +prediction_output_dir: outputs/transfer/OCN/scratch_25/predictions +dat_output_dir: outputs/transfer/OCN/scratch_25/arrays diff --git a/configs/transfer/transfer-OCN-scratch-50.yaml b/configs/transfer/transfer-OCN-scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1b776d88380abf322cc0905d495b011b99e4f81c --- /dev/null +++ b/configs/transfer/transfer-OCN-scratch-50.yaml @@ -0,0 +1,569 @@ +ckpt_strict: true +exp_name: 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+allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 45 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.2727272727272727 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 1 +min_class_groups: 1 +save_folder: outputs/transfer/OCN/scratch_50/training +save_log: outputs/transfer/OCN/scratch_50/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 29 +- 53 +- 37 +- 20 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +transfer_head_training_classes: +- 2 +- 3 +- 4 +- 5 +- 6 +adaptation_strategy: scratch +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.2 +ordinal_penalty_power: 1.0 +hermitian_irfft: true +target_train_test_assignments: + mp-1174246: test + mp-1400906: train + mp-19009: train + mp-19306: train + mp-25383: train + mp-2931: train + mp-530177: test + mp-556550: test + mp-766823: train + mp-9172: train + mpmorph:5000K:MnCo3O8: train +checkpoint_policy: last +adaptation_head_scope: last_linear +backbone_lr_multiplier: 0.1 +config: configs/transfer/transfer-OCN-scratch-50.yaml +metrics_output: outputs/transfer/OCN/scratch_50/metrics.json +prediction_output_dir: outputs/transfer/OCN/scratch_50/predictions +dat_output_dir: outputs/transfer/OCN/scratch_50/arrays diff --git a/configs/transfer/transfer-OCN-tl-10.yaml b/configs/transfer/transfer-OCN-tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f43d8a84d04a90c6043a11b686fc9aa601456440 --- /dev/null +++ b/configs/transfer/transfer-OCN-tl-10.yaml @@ -0,0 +1,570 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 4 + '3': 9 + '4': 10 + '5': 5 + '6': 1 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + 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'165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/transfer/train/OCN/tl_10.csv +ckpt: checkpoints/transfer/OCN/tl_10_initializer.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 10 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OCN/tl_10/training +save_log: outputs/transfer/OCN/tl_10/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 4 +- 9 +- 10 +- 5 +- 1 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.01 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0003 +backbone_base_lr: 2.9999999999999997e-05 +projection_warmup_fraction: 0.01 +projection_warmup_epochs_equivalent: 1.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0003 + backbone_base_lr: 2.9999999999999997e-05 + constant_learning_rate: false +source_anchor_weight: 0.001 +source_anchor_scope: backbone excluding projection +source_anchor_formula: weight / 2 * sum squared source distance +head_category_dropout: 0.0 +native_regularization_train_only: true +config: configs/transfer/transfer-OCN-tl-10.yaml +metrics_output: outputs/transfer/OCN/tl_10/metrics.json +prediction_output_dir: outputs/transfer/OCN/tl_10/predictions +dat_output_dir: outputs/transfer/OCN/tl_10/arrays diff --git a/configs/transfer/transfer-OCN-tl-25.yaml b/configs/transfer/transfer-OCN-tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bff8aeaf49d45f076320f2b5f8d4be500d899d61 --- /dev/null +++ b/configs/transfer/transfer-OCN-tl-25.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 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+evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OCN/tl_25/training +save_log: outputs/transfer/OCN/tl_25/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 16 +- 24 +- 17 +- 12 +- 3 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 0.3 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0003 +backbone_base_lr: 8.999999999999999e-05 +projection_warmup_fraction: 0.1 +projection_warmup_epochs_equivalent: 10.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0003 + backbone_base_lr: 8.999999999999999e-05 + constant_learning_rate: false +config: configs/transfer/transfer-OCN-tl-25.yaml +metrics_output: outputs/transfer/OCN/tl_25/metrics.json +prediction_output_dir: outputs/transfer/OCN/tl_25/predictions +dat_output_dir: outputs/transfer/OCN/tl_25/arrays diff --git a/configs/transfer/transfer-OCN-tl-50.yaml b/configs/transfer/transfer-OCN-tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f66f37203be2e4dbce00e12224479dfd88d26410 --- /dev/null +++ b/configs/transfer/transfer-OCN-tl-50.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 29 + '3': 53 + '4': 37 + '5': 20 + '6': 4 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 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+graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OCN/tl_50/training +save_log: outputs/transfer/OCN/tl_50/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 29 +- 53 +- 37 +- 20 +- 4 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 0.3 +unfreeze_fraction: 0.05 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0003 +backbone_base_lr: 8.999999999999999e-05 +projection_warmup_fraction: 0.05 +projection_warmup_epochs_equivalent: 5.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0003 + backbone_base_lr: 8.999999999999999e-05 + constant_learning_rate: false +config: configs/transfer/transfer-OCN-tl-50.yaml +metrics_output: outputs/transfer/OCN/tl_50/metrics.json +prediction_output_dir: outputs/transfer/OCN/tl_50/predictions +dat_output_dir: outputs/transfer/OCN/tl_50/arrays diff --git a/configs/transfer/transfer-OS-scratch-10.yaml b/configs/transfer/transfer-OS-scratch-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..09f13c7203b6cd17df6b1793a9daaa3e462e7fcd --- /dev/null +++ b/configs/transfer/transfer-OS-scratch-10.yaml @@ -0,0 +1,568 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 9 + '2': 5 + '3': 5 + '4': 10 + '5': 0 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + 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+ '2': 5477 + '3': 310 + '4': 248 + '5': 773 + '6': 1254 + '7': 241 + '8': 2890 + '9': 217 + '10': 808 + '11': 45 + '12': 2211 + '13': 61 + '14': 311 + '15': 180 + '18': 21 + '19': 21 + '20': 21 + '22': 8 + '25': 24 + '26': 6 + '29': 45 + '31': 20 + '33': 39 + '36': 24 + '38': 12 + '41': 14 + '44': 15 + '55': 10 + '57': 11 + '58': 31 + '59': 11 + '60': 11 + '61': 53 + '62': 49 + '63': 35 + '64': 21 + '65': 26 + '71': 11 + '74': 66 + '82': 14 + '92': 7 + '114': 13 + '119': 13 + '123': 7 + '136': 9 + '137': 18 + '139': 12 + '141': 9 + '143': 12 + '146': 47 + '147': 9 + '148': 13 + '150': 8 + '155': 9 + '156': 60 + '159': 8 + '160': 88 + '164': 42 + '165': 11 + '166': 149 + '169': 9 + '170': 7 + '185': 11 + '186': 29 + '198': 8 + '212': 21 + '227': 15 +data_file: datasets/transfer/train/OS/scratch_10.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 5 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OS/scratch_10/training +save_log: outputs/transfer/OS/scratch_10/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 9 +- 5 +- 5 +- 10 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: projection +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0006 +backbone_base_lr: 0.0006 +projection_warmup_fraction: 0.0 +projection_warmup_epochs_equivalent: 0.0 +initial_trainable_scope: all_parameters +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0006 + backbone_base_lr: 0.0006 + constant_learning_rate: false +spt_scratch_init: variance_balanced +category_embedding_initial_scale: 0.1 +scratch_initialization_changes_forward_graph: false +config: configs/transfer/transfer-OS-scratch-10.yaml +metrics_output: outputs/transfer/OS/scratch_10/metrics.json +prediction_output_dir: outputs/transfer/OS/scratch_10/predictions +dat_output_dir: outputs/transfer/OS/scratch_10/arrays diff --git a/configs/transfer/transfer-OS-scratch-25.yaml b/configs/transfer/transfer-OS-scratch-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..94fc6457b828c2c77d9af4539e39f1bbdf6df02d --- /dev/null +++ b/configs/transfer/transfer-OS-scratch-25.yaml @@ -0,0 +1,568 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 24 + '2': 12 + '3': 14 + '4': 22 + '5': 0 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 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+graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OS/scratch_25/training +save_log: outputs/transfer/OS/scratch_25/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 24 +- 12 +- 14 +- 22 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: projection +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0006 +backbone_base_lr: 0.0006 +projection_warmup_fraction: 0.0 +projection_warmup_epochs_equivalent: 0.0 +initial_trainable_scope: all_parameters +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0006 + backbone_base_lr: 0.0006 + constant_learning_rate: false +spt_scratch_init: variance_balanced +category_embedding_initial_scale: 0.1 +scratch_initialization_changes_forward_graph: false +config: configs/transfer/transfer-OS-scratch-25.yaml +metrics_output: outputs/transfer/OS/scratch_25/metrics.json +prediction_output_dir: outputs/transfer/OS/scratch_25/predictions +dat_output_dir: outputs/transfer/OS/scratch_25/arrays diff --git a/configs/transfer/transfer-OS-scratch-50.yaml b/configs/transfer/transfer-OS-scratch-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d85df89e4f7f2abd5273370f201d0c4cad9b8c2b --- /dev/null +++ b/configs/transfer/transfer-OS-scratch-50.yaml @@ -0,0 +1,568 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 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datasets/transfer/train/OS/scratch_50.csv +ckpt: null +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 64 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 15 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OS/scratch_50/training +save_log: outputs/transfer/OS/scratch_50/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 47 +- 22 +- 29 +- 45 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +checkpoint_policy: last +adaptation_strategy: scratch +adaptation_head_scope: projection +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0006 +backbone_base_lr: 0.0006 +projection_warmup_fraction: 0.0 +projection_warmup_epochs_equivalent: 0.0 +initial_trainable_scope: all_parameters +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0006 + backbone_base_lr: 0.0006 + constant_learning_rate: false +spt_scratch_init: variance_balanced +category_embedding_initial_scale: 0.1 +scratch_initialization_changes_forward_graph: false +config: configs/transfer/transfer-OS-scratch-50.yaml +metrics_output: outputs/transfer/OS/scratch_50/metrics.json +prediction_output_dir: outputs/transfer/OS/scratch_50/predictions +dat_output_dir: outputs/transfer/OS/scratch_50/arrays diff --git a/configs/transfer/transfer-OS-tl-10.yaml b/configs/transfer/transfer-OS-tl-10.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ff3b808c258e4d779507b832c8766797a85c03bd --- /dev/null +++ b/configs/transfer/transfer-OS-tl-10.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 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+num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OS/tl_10/training +save_log: outputs/transfer/OS/tl_10/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 9 +- 5 +- 5 +- 10 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 0.3 +unfreeze_fraction: 0.05 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0003 +backbone_base_lr: 8.999999999999999e-05 +projection_warmup_fraction: 0.05 +projection_warmup_epochs_equivalent: 5.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0003 + backbone_base_lr: 8.999999999999999e-05 + constant_learning_rate: false +config: configs/transfer/transfer-OS-tl-10.yaml +metrics_output: outputs/transfer/OS/tl_10/metrics.json +prediction_output_dir: outputs/transfer/OS/tl_10/predictions +dat_output_dir: outputs/transfer/OS/tl_10/arrays diff --git a/configs/transfer/transfer-OS-tl-25.yaml b/configs/transfer/transfer-OS-tl-25.yaml new file mode 100644 index 0000000000000000000000000000000000000000..071f66918f948bd4d4ad4475936946e2a28b4de8 --- /dev/null +++ b/configs/transfer/transfer-OS-tl-25.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0002 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 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+ckpt: checkpoints/transfer/OS/tl_25_initializer.pth +add_noise: None +dataset_mode: test +validation_set: null +evaluate_during_training: false +evaluate_test_after_training: false +evaluate_after_training_split: val +allow_lockbox_access: false +calc_train_set: false +save_dat: false +aux: 8 +batch_size: 16 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 25 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OS/tl_25/training +save_log: outputs/transfer/OS/tl_25/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 24 +- 12 +- 14 +- 22 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 0.1 +unfreeze_fraction: 0.05 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0002 +backbone_base_lr: 2.0e-05 +projection_warmup_fraction: 0.05 +projection_warmup_epochs_equivalent: 5.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0002 + backbone_base_lr: 2.0e-05 + constant_learning_rate: false +config: configs/transfer/transfer-OS-tl-25.yaml +metrics_output: outputs/transfer/OS/tl_25/metrics.json +prediction_output_dir: outputs/transfer/OS/tl_25/predictions +dat_output_dir: outputs/transfer/OS/tl_25/arrays diff --git a/configs/transfer/transfer-OS-tl-50.yaml b/configs/transfer/transfer-OS-tl-50.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c904f247188001df80a10e99d07f01e106ddc25c --- /dev/null +++ b/configs/transfer/transfer-OS-tl-50.yaml @@ -0,0 +1,565 @@ +ckpt_strict: true +exp_name: fixed_final +trainer: delta +seed: 42 +optim: AdamW +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 100 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1.0 +data_name: metal +val_freq: -1 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0004 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 47 + '2': 22 + '3': 29 + '4': 45 + '5': 0 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 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64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.0 +val_size: 0.0 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: parent_group +split_seed: 42 +split_file: null +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OS/tl_50/training +save_log: outputs/transfer/OS/tl_50/tensorboard +save_final_checkpoint: true +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.0 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.0 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 47 +- 22 +- 29 +- 45 +- 0 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +checkpoint_policy: last +adaptation_strategy: gradual_unfreeze +adaptation_head_scope: projection +backbone_lr_multiplier: 1.0 +unfreeze_fraction: 0.1 +ordinal_penalty_weight: 0.0 +architecture_unchanged: true +additional_transfer_parameters: 0 +source_class_space_unchanged: true +hermitian_irfft: true +optimizer_class: AdamW +head_base_lr: 0.0004 +backbone_base_lr: 0.0004 +projection_warmup_fraction: 0.1 +projection_warmup_epochs_equivalent: 10.0 +initial_trainable_scope: projection +learning_rate_schedule: + kind: cosine + warmup_fraction: 0.05 + head_base_lr: 0.0004 + backbone_base_lr: 0.0004 + constant_learning_rate: false +config: configs/transfer/transfer-OS-tl-50.yaml +metrics_output: outputs/transfer/OS/tl_50/metrics.json +prediction_output_dir: outputs/transfer/OS/tl_50/predictions +dat_output_dir: outputs/transfer/OS/tl_50/arrays diff --git a/configs/transfer/transfer-source-CN-evaluate.yaml b/configs/transfer/transfer-source-CN-evaluate.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6e9171507e3e9bcfa268d49c6d0232465e1a2cc3 --- /dev/null +++ b/configs/transfer/transfer-source-CN-evaluate.yaml @@ -0,0 +1,4 @@ +__base__: transfer-source-CN.yaml +hermitian_irfft: true +eval_batch_size: 128 +use_amp_in_eval: false diff --git a/configs/transfer/transfer-source-CN.yaml b/configs/transfer/transfer-source-CN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f6869afc7a7f09a36be6e74ad6c1659c7d0d5b2a --- /dev/null +++ b/configs/transfer/transfer-source-CN.yaml @@ -0,0 +1,543 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0006 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 104 + '3': 123 + '4': 2217 + '5': 466 + '6': 15968 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 151 + '3': 175 + '4': 3181 + '5': 663 + '6': 22700 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg +MOOD: + idx: 5 + mode: Reg +CN2: + idx: 6 + num: 23 + value: + - 0 + - 1 + - 2 + - 3 + - 4 + - 5 + - 6 + - 7 + - 8 + - 9 + - 10 + - 11 + - 12 + - 13 + - 14 + - 15 + - 16 + - 17 + - 18 + - 19 + - 20 + - 21 + - 22 + label: + - 0 + - 1 + - 2 + - 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+save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/CN/source/training +save_log: outputs/transfer/CN/source/tensorboard +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 104 +- 123 +- 2217 +- 466 +- 15968 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: CN + counts: + - 104 + - 123 + - 2217 + - 466 + - 15968 + n: 18878 +config: configs/transfer/transfer-source-CN.yaml +metrics_output: outputs/transfer/CN/source/metrics.json +prediction_output_dir: outputs/transfer/CN/source/predictions +dat_output_dir: outputs/transfer/CN/source/arrays diff --git a/configs/transfer/transfer-source-OCN-evaluate.yaml b/configs/transfer/transfer-source-OCN-evaluate.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9c369b1bfb649c57fc6770ecbf55667d2df7960c --- /dev/null +++ b/configs/transfer/transfer-source-OCN-evaluate.yaml @@ -0,0 +1,4 @@ +__base__: transfer-source-OCN.yaml +hermitian_irfft: true +eval_batch_size: 128 +use_amp_in_eval: false diff --git a/configs/transfer/transfer-source-OCN.yaml b/configs/transfer/transfer-source-OCN.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0753bd9f382f8c12654ef37cb528a59e3017f9a9 --- /dev/null +++ b/configs/transfer/transfer-source-OCN.yaml @@ -0,0 +1,543 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 13962 + '2': 630 + '3': 7259 + '4': 3830 + '5': 1189 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + '4': 3180 + '5': 665 + '6': 22702 +OCN: + idx: 2 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 105 + '3': 123 + '4': 2220 + '5': 464 + '6': 15966 +NNRS: + idx: 3 + mode: Reg +NNAS: + idx: 4 + mode: Reg 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+spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OCN +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OCN/source/training +save_log: outputs/transfer/OCN/source/tensorboard +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 105 +- 123 +- 2220 +- 464 +- 15966 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OCN + counts: + - 105 + - 123 + - 2220 + - 464 + - 15966 + n: 18878 +config: configs/transfer/transfer-source-OCN.yaml +metrics_output: outputs/transfer/OCN/source/metrics.json +prediction_output_dir: outputs/transfer/OCN/source/predictions +dat_output_dir: outputs/transfer/OCN/source/arrays diff --git a/configs/transfer/transfer-source-OS-evaluate.yaml b/configs/transfer/transfer-source-OS-evaluate.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9bc266c148fcf507641b523806193a17d7c6d240 --- /dev/null +++ b/configs/transfer/transfer-source-OS-evaluate.yaml @@ -0,0 +1,4 @@ +__base__: transfer-source-OS.yaml +hermitian_irfft: true +eval_batch_size: 128 +use_amp_in_eval: false diff --git a/configs/transfer/transfer-source-OS.yaml b/configs/transfer/transfer-source-OS.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b1bd3939255881ae740a9acd976705b58ac1c1fa --- /dev/null +++ b/configs/transfer/transfer-source-OS.yaml @@ -0,0 +1,543 @@ +ckpt_strict: true +exp_name: source_parent_excluded +trainer: delta +seed: 42 +optim: Adam +sub_iter: 0 +time_delay: 0 +debug: false +gamma: 0.1 +momentum: 0.9 +mix: false +display_freq: 20 +use_amp: false +use_amp_in_eval: false +load_optim: false +attn_dropout: 0.2 +ff_dropout: 0.05 +attn_drop: 0.2 +ffn_drop: 0.1 +has_ff: true +has_residual: true +cls_token_split: false +dim: 96 +heads: 8 +num_layers: 6 +qk_relu: false +gpu_id: 0 +model_name: SPT +target_mode: mix +cluster: true +use_cls_token: true +depth: 3 +prod_num_per_group: +- 8 +- 8 +- 8 +sum_num_per_group: +- 32 +- 32 +- 32 +num_special_tokens: 2 +use_sigmoid: false +train_size: 1 +data_name: metal +val_freq: 100 +validation_after: 0 +stepvalues: +- 4000 +lr: 0.0003 +test_set: test +OS: + idx: 0 + num: 5 + value: + - 1 + - 2 + - 3 + - 4 + - 5 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '1': 9821 + '2': 440 + '3': 5109 + '4': 2675 + '5': 833 +CN: + idx: 1 + num: 5 + value: + - 2 + - 3 + - 4 + - 5 + - 6 + label: + - 0 + - 1 + - 2 + - 3 + - 4 + mode: Cls + cnts: + '2': 148 + '3': 175 + 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false +save_dat: false +aux: 8 +batch_size: 128 +epoch: 100 +weight_decay: 0.001 +warmup_steps: 740 +lr_adjust: cosine +start_iter: 0 +max_iter: 0 +e_layers: 6 +top_k: 5 +num_kernels: 6 +architecture: spt +spectral_pair_tokens: true +force_expert: fft_graph +spectral_decomposition: complementary +spectral_num_bands: 9 +stft_n_fft: 64 +lifting_contrast_rms_floor: 0.1 +branch_gate_init: 0.05 +graph_neighbors: 3 +graph_heads: 4 +drop_path: 0.1 +residual_dropout: 0.0 +graph_dropout: 0.0 +task: OS +out: 5 +save_metric: acc +selection_metric: f1 +f1_average: weighted +test_size: 0.15 +val_size: 0.15 +dev_size: 0.0 +lockbox_size: 0.0 +split_strategy: group +group_column: material_id +split_seed: 42 +split_file: data/splits/transfer/source_metal.json +min_class_samples: 20 +min_class_groups: 20 +save_folder: outputs/transfer/OS/source/training +save_log: outputs/transfer/OS/source/tensorboard +save_final_checkpoint: false +fail_if_run_exists: false +multi_task: null +stratify_task: CN +categories: +- 7 +ele_dict: + Co: 0 + Fe: 1 + Li: 2 + Mn: 3 + Ni: 4 + P: 5 + Ti: 6 +min_log_data: 3.9983986270348093 +max_log_data: 9.036342397855188 +exp_param: null +groups: +- 136 +- 136 +- 136 +max_cate: 1 +num_cate: 1 +num_cont: 512 +num_workers: 0 +token_descent: false +use_prod: true +compose_mode: parallel +keep_dc: true +lifting_steps: 1 +lifting_kernel: 5 +lifting_shrinkage: true +input_preprocessing: none +head_hidden: +- 64 +head_dropout: 0.05 +intensity_norm: true +cls_loss: ce +focal_gamma: 1.0 +label_smoothing: 0.01 +spectral_gate_init: 1.0 +graph_gate_init: 0.15 +disjoint_branch_channels: false +graph_channel_fraction: 0.5 +allocation_logit_init: 2.0 +graph_global_heads: 2 +graph_global_k: 8 +graph_spectral_context: 0.0 +mixup_alpha: 0.0 +mixup_steps: 0 +ema_decay: 0.999 +regression_target_std: 1.0 +eval_batch_size: 128 +regression_output: standardized +readout_bins: 4 +head_use_category: true +branch_fusion: residual +drop_last: false +save_optimizer_state: false +class_counts: +- 9821 +- 440 +- 5109 +- 2675 +- 833 +source_training_statistics: + policy: filtered source TRAIN only; target parents excluded + task: OS + counts: + - 9821 + - 440 + - 5109 + - 2675 + - 833 + n: 18878 +config: configs/transfer/transfer-source-OS.yaml +metrics_output: outputs/transfer/OS/source/metrics.json +prediction_output_dir: outputs/transfer/OS/source/predictions +dat_output_dir: outputs/transfer/OS/source/arrays diff --git a/images/spt-framework.png b/images/spt-framework.png new file mode 100644 index 0000000000000000000000000000000000000000..50c4ba8f99b4afe0285502ba2c83ccec82e0005b --- /dev/null +++ b/images/spt-framework.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01bb4a0017e52fb0a06cf552343ccaf92f5e9b0129fb2abb179e018e93cd4745 +size 431377