diff --git a/.gitattributes b/.gitattributes index a6344aac8c09253b3b630fb776ae94478aa0275b..c50ccf9a868f7086cbdb58ce648fd1c7839c6b86 100644 --- a/.gitattributes +++ b/.gitattributes @@ -33,3 +33,8 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.zip filter=lfs diff=lfs merge=lfs -text *.zst filter=lfs diff=lfs merge=lfs -text *tfevents* filter=lfs diff=lfs merge=lfs -text +visualizations/training_evolution_batch_1.gif filter=lfs diff=lfs merge=lfs -text +visualizations/training_evolution_batch_2.gif filter=lfs diff=lfs merge=lfs -text +visualizations/training_evolution_batch_3.gif filter=lfs diff=lfs merge=lfs -text +visualizations/training_evolution_batch_4.gif filter=lfs diff=lfs merge=lfs -text +visualizations/training_evolution_batch_5.gif filter=lfs diff=lfs merge=lfs -text diff --git a/README.md b/README.md new file mode 100644 index 0000000000000000000000000000000000000000..8f303ba6e32d9fc5d12425485f7c205d161f0b10 --- /dev/null +++ b/README.md @@ -0,0 +1,120 @@ +--- +license: mit +tags: +- chemistry +- smiles +- tokenization +- dynamic-tokenization +- h-net +- hierarchical-networks +- molecular-representation +- polymer +- mamba +- transformer +datasets: +- PI1M +language: +- en +pipeline_tag: feature-extraction +--- + +# PI1M-68M + +**H-Net model for dynamic SMILES tokenization** + +PI1M polymer dataset, 68M bytes (~1 epoch), 10x concatenation, 1-stage architecture + +## Model Details + +| Property | Value | +|----------|-------| +| **Architecture** | H-Net (Hierarchical Network) | +| **Parameters** | ~350M | +| **Dataset** | PI1M | +| **Training Bytes** | 68M | +| **Training Epochs** | 1 | +| **Concatenation** | 10x SMILES per example | +| **Architecture Variant** | 1-stage | + +### Architecture Layout + +1-stage: `['m4', ['T22'], 'm4']` + +- **Encoder**: 4 Mamba blocks for byte-level encoding +- **Core**: 22 Transformer blocks with boundary prediction +- **Decoder**: 4 Mamba blocks for final decoding + +## Files + +- `checkpoints/checkpoint_bytes_best.pt` - Best checkpoint (lowest validation loss) +- `checkpoints/checkpoint_epoch_*.pt` - Epoch checkpoints +- `metadata.json` - Training configuration and history +- `test_smiles.txt` - Test SMILES used during training +- `visualizations/` - Training evolution GIFs and prediction files + +## Usage + +```python +import torch +from pathlib import Path + +# Load checkpoint +checkpoint_path = "checkpoints/checkpoint_bytes_best.pt" +checkpoint = torch.load(checkpoint_path, map_location="cpu") + +# The checkpoint contains: +# - 'model_state_dict': Model weights +# - 'optimizer_state_dict': Optimizer state +# - 'epoch': Training epoch +# - 'metrics': Training metrics +# - 'cumulative_training_bytes': Total bytes processed + +# Load into your H-Net model +# model.load_state_dict(checkpoint['model_state_dict']) +``` + +## Performance + +### Tokenization Metrics (from paper) + +| Metric | Value | +|--------|-------| +| Bits-per-byte (BPB) | 0.83 | +| Mean token length | 2.6 | + +### Property Prediction (embeddings) + +H-Net embeddings outperform RDKit descriptors on classification tasks: +- BBBP: 0.950 AUC (vs 0.927 for RDKit) +- HIV: 0.788 AUC (vs 0.760 for RDKit) + +## Citation + +```bibtex +@inproceedings{hnet_smiles_2026, + title={Learning Chemical Grammar: Dynamic Tokenization for SMILES with Hierarchical Networks}, + author={Anonymous}, + booktitle={International Conference on Machine Learning (ICML)}, + year={2026} +} +``` + +## Related Models + +All models from the paper are available: + +**Polymer (PI1M) Models:** +- [PI1M-68M](https://huggingface.co/jordiferrero/PI1M-68M) - 1 epoch, with concatenation +- [PI1M-340M](https://huggingface.co/jordiferrero/PI1M-340M) - 5 epochs, with concatenation +- [PI1M-1B](https://huggingface.co/jordiferrero/PI1M-1B) - 22 epochs, with concatenation (best compression) +- [PI1M-nocat](https://huggingface.co/jordiferrero/PI1M-nocat) - 5 epochs, no concatenation +- [PI1M-2stg](https://huggingface.co/jordiferrero/PI1M-2stg) - 5 epochs, 2-stage architecture + +**Molecular (MOSES) Models:** +- [MOSES-340M](https://huggingface.co/jordiferrero/MOSES-340M) - 5 epochs, with concatenation +- [MOSES-nocat](https://huggingface.co/jordiferrero/MOSES-nocat) - 5 epochs, no concatenation +- [MOSES-2stg](https://huggingface.co/jordiferrero/MOSES-2stg) - 5 epochs, 2-stage architecture + +## License + +MIT License diff --git a/metadata.json b/metadata.json new file mode 100644 index 0000000000000000000000000000000000000000..429e941894c3ad7f222b0e089ccdbc68285edde0 --- /dev/null +++ b/metadata.json @@ -0,0 +1,555 @@ +{ + "run_name": "run_large_20251113_181705", + "timestamp": "20251113_181705", + "phase": "large", + "config": { + "arch_layout": [ + "m4", + [ + "T22" + ], + "m4" + ], + "d_model": [ + 1024, + 1536 + ], + "d_intermediate": [ + 0, + 4096 + ], + "vocab_size": 256, + "ssm_cfg": { + "chunk_size": 256, + "d_conv": 4, + "d_state": 128, + "expand": 2 + }, + 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