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alm-gen/README.md

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+---
+license: apache-2.0
+tags:
+  - materials
+  - diffusion
+  - crystal-generation
+  - mattergen
+---
+# ALM Gen · de-novo crystal generation
+
+**ALM Gen** turns a natural-language description into a novel crystal by steering the
+**`mattergen_base`** diffusion decoder with classifier-free guidance. The K=8 `[atoms_i]`
+soft tokens feed a **consumer-only** bridge (a per-token projection whose output is read
+by the cross-attention consumer inside the decoder); there is no learnable-query producer.
+
+Contents: `atoms_mapper.pt` (consumer-only bridge, optimizer stripped) + `lora_adapter/`
+(r=8 LLM bridge LoRA) + `projector_and_state.pt`. The base decoder is fetched separately
+(`mattergen_base`, via `external/setup_mattergen.sh`); pass this repo subdir as
+`--alm_checkpoint` (the r8 adapter applies directly).
+
+*De novo* generation against the MP-20 hull: stability S is E_hull ≤ 0.016 eV/atom,
+structures pre-relaxed, N=10×1000 (95% CIs in the paper):
+
+| Method | E_hull (eV)↓ | U (%)↑ | V_struct (%)↑ | V_chem (%)↑ | **SUN** (%)↑ |
+|---|--:|--:|--:|--:|--:|
+| CrystalTextLLM | 0.61 | 47.40 | 90.01 | 91.59 | 0.38 |
+| PLAID++ Wyckoff | 0.57 | 40.70 | 89.06 | 91.59 | 0.50 |
+| CrysReas-Base (SFT) | 0.58 | 35.25 | 84.03 | 90.36 | 0.57 |
+| CrysReas-Thinking | 0.52 | 38.64 | 91.29 | 91.72 | 0.59 |
+| CrysReas-RL | 0.53 | 82.49 | 89.85 | 91.10 | 1.23 |
+| CrysReas | 0.45 | 87.23 | 94.92 | **91.78** | 1.70 |
+| MatterGen (Base, g=0) | **0.079** | 93.50 | **100.00** | 86.50 | 5.53 |
+| **ALM Gen** (g=0.5) | 0.085 | **98.90** | **100.00** | 83.20 | **7.80** |
+| ALM Gen + FK-stoich | 0.086 | 73.80 | **100.00** | 84.50 | 5.21 |
+
+Steering the base decoder with language at g=0.5 *improves* SUN over the g=0 MatterGen base
+(5.53 → **7.80**), SoTA on this protocol.
+
+*De novo* generation on LeMat-GenBench (N=2500): strict stability is Ē_hull < 0,
+metastability E_hull < 0.1; E_f / E_hull / RMSD scored by 3 MLIPs:
+
+| Model | Valid↑ | Unique↑ | Novel↑ | E_f↓ | Ē_hull↓ | RMSD↓ | Stable↑ | SUN↑ | Meta↑ | **MSUN**↑ |
+|---|--:|--:|--:|--:|--:|--:|--:|--:|--:|--:|
+| MatterGen | 95.7 | 95.1 | **70.5** | -0.70 | 0.18 | 0.39 | 2.0 | 0.2 | 33.4 | 15.0 |
+| PLaID++ | 96.0 | 77.8 | 24.2 | -0.50 | 0.09 | 0.13 | 12.4 | **1.0** | 60.7 | 7.6 |
+| WyFormer | 93.4 | 93.0 | 66.4 | -0.43 | 0.50 | 0.81 | 0.5 | 0.1 | 15.7 | 1.9 |
+| WyFormer-DFT | 95.2 | 95.0 | 66.4 | -0.67 | 0.27 | 0.42 | 3.7 | 0.4 | 24.8 | 7.8 |
+| MCFlow-S | 97.2 | **96.3** | 52.2 | -0.85 | 0.10 | 0.16 | 11.7 | 0.7 | 49.5 | 18.9 |
+| MCFlow-B | 97.7 | 95.5 | 25.4 | -0.91 | 0.05 | 0.08 | 17.6 | 0.7 | 64.3 | 11.9 |
+| MCFlow-L | **98.6** | 95.2 | 18.6 | **-0.93** | **0.04** | **0.06** | **18.8** | 0.5 | **68.3** | 9.3 |
+| **ALM Gen** | 92.2 | 91.3 | 61.5 | -0.44 | 0.09 | 0.20 | 3.6 | 0.8 | 58.7 | **35.2** |
+
+Tops the field on metastable yield (**MSUN 35.2**); second to the *de novo*-specialist flow
+models at strict SUN.
+
+**Generate structures from a description (inference):**
+```bash
+alm-generate generate --alm_checkpoint alm-gen \
+    --atoms_mapper alm-gen/atoms_mapper.pt --mattergen_pretrained mattergen_base \
+    --prompt "A cubic rock-salt oxide of magnesium." --num_samples 8 \
+    --guidance_factor 0.5 --out_dir gen_out
+```
+
+**Evaluate (de-novo S/U/N/SUN/MSUN):**
+```bash
+alm-eval-dng --alm_checkpoint alm-gen \
+    --atoms_mapper alm-gen/atoms_mapper.pt --mattergen_pretrained mattergen_base \
+    --guidance_factor 0.5 --num_samples 1000 --out_root out --run_id dng
+```
+
+## Links
+Paper: [arXiv](https://arxiv.org/abs/2606.21395) · [HuggingFace](https://huggingface.co/papers/2606.21395) · Code: [GitHub](https://github.com/learningmatter-mit/alm)
+
+## License
+Apache-2.0.
+
+## Citation
+```bibtex
+@article{edamadaka2026atomistic,
+  title   = {Atomistic Language Models Understand and Generate Materials},
+  author  = {Edamadaka, Sathya and Ramesh, Krithik and Li, Ju and G\'omez-Bombarelli, Rafael},
+  journal = {arXiv preprint arXiv:2606.21395},
+  year    = {2026}
+}
+```

alm-gen/atoms_mapper.pt

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alm-gen/lora_adapter/README.md

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+---
+base_model: Qwen/Qwen3-8B
+library_name: peft
+pipeline_tag: text-generation
+tags:
+- base_model:adapter:Qwen/Qwen3-8B
+- lora
+- transformers
+---
+
+# Model Card for Model ID
+
+<!-- Provide a quick summary of what the model is/does. -->
+
+
+
+## Model Details
+
+### Model Description
+
+<!-- Provide a longer summary of what this model is. -->
+
+
+
+- **Developed by:** [More Information Needed]
+- **Funded by [optional]:** [More Information Needed]
+- **Shared by [optional]:** [More Information Needed]
+- **Model type:** [More Information Needed]
+- **Language(s) (NLP):** [More Information Needed]
+- **License:** [More Information Needed]
+- **Finetuned from model [optional]:** [More Information Needed]
+
+### Model Sources [optional]
+
+<!-- Provide the basic links for the model. -->
+
+- **Repository:** [More Information Needed]
+- **Paper [optional]:** [More Information Needed]
+- **Demo [optional]:** [More Information Needed]
+
+## Uses
+
+<!-- Address questions around how the model is intended to be used, including the foreseeable users of the model and those affected by the model. -->
+
+### Direct Use
+
+<!-- This section is for the model use without fine-tuning or plugging into a larger ecosystem/app. -->
+
+[More Information Needed]
+
+### Downstream Use [optional]
+
+<!-- This section is for the model use when fine-tuned for a task, or when plugged into a larger ecosystem/app -->
+
+[More Information Needed]
+
+### Out-of-Scope Use
+
+<!-- This section addresses misuse, malicious use, and uses that the model will not work well for. -->
+
+[More Information Needed]
+
+## Bias, Risks, and Limitations
+
+<!-- This section is meant to convey both technical and sociotechnical limitations. -->
+
+[More Information Needed]
+
+### Recommendations
+
+<!-- This section is meant to convey recommendations with respect to the bias, risk, and technical limitations. -->
+
+Users (both direct and downstream) should be made aware of the risks, biases and limitations of the model. More information needed for further recommendations.
+
+## How to Get Started with the Model
+
+Use the code below to get started with the model.
+
+[More Information Needed]
+
+## Training Details
+
+### Training Data
+
+<!-- This should link to a Dataset Card, perhaps with a short stub of information on what the training data is all about as well as documentation related to data pre-processing or additional filtering. -->
+
+[More Information Needed]
+
+### Training Procedure
+
+<!-- This relates heavily to the Technical Specifications. Content here should link to that section when it is relevant to the training procedure. -->
+
+#### Preprocessing [optional]
+
+[More Information Needed]
+
+
+#### Training Hyperparameters
+
+- **Training regime:** [More Information Needed] <!--fp32, fp16 mixed precision, bf16 mixed precision, bf16 non-mixed precision, fp16 non-mixed precision, fp8 mixed precision -->
+
+#### Speeds, Sizes, Times [optional]
+
+<!-- This section provides information about throughput, start/end time, checkpoint size if relevant, etc. -->
+
+[More Information Needed]
+
+## Evaluation
+
+<!-- This section describes the evaluation protocols and provides the results. -->
+
+### Testing Data, Factors & Metrics
+
+#### Testing Data
+
+<!-- This should link to a Dataset Card if possible. -->
+
+[More Information Needed]
+
+#### Factors
+
+<!-- These are the things the evaluation is disaggregating by, e.g., subpopulations or domains. -->
+
+[More Information Needed]
+
+#### Metrics
+
+<!-- These are the evaluation metrics being used, ideally with a description of why. -->
+
+[More Information Needed]
+
+### Results
+
+[More Information Needed]
+
+#### Summary
+
+
+
+## Model Examination [optional]
+
+<!-- Relevant interpretability work for the model goes here -->
+
+[More Information Needed]
+
+## Environmental Impact
+
+<!-- Total emissions (in grams of CO2eq) and additional considerations, such as electricity usage, go here. Edit the suggested text below accordingly -->
+
+Carbon emissions can be estimated using the [Machine Learning Impact calculator](https://mlco2.github.io/impact#compute) presented in [Lacoste et al. (2019)](https://arxiv.org/abs/1910.09700).
+
+- **Hardware Type:** [More Information Needed]
+- **Hours used:** [More Information Needed]
+- **Cloud Provider:** [More Information Needed]
+- **Compute Region:** [More Information Needed]
+- **Carbon Emitted:** [More Information Needed]
+
+## Technical Specifications [optional]
+
+### Model Architecture and Objective
+
+[More Information Needed]
+
+### Compute Infrastructure
+
+[More Information Needed]
+
+#### Hardware
+
+[More Information Needed]
+
+#### Software
+
+[More Information Needed]
+
+## Citation [optional]
+
+<!-- If there is a paper or blog post introducing the model, the APA and Bibtex information for that should go in this section. -->
+
+**BibTeX:**
+
+[More Information Needed]
+
+**APA:**
+
+[More Information Needed]
+
+## Glossary [optional]
+
+<!-- If relevant, include terms and calculations in this section that can help readers understand the model or model card. -->
+
+[More Information Needed]
+
+## More Information [optional]
+
+[More Information Needed]
+
+## Model Card Authors [optional]
+
+[More Information Needed]
+
+## Model Card Contact
+
+[More Information Needed]
+### Framework versions
+
+- PEFT 0.19.1

alm-gen/lora_adapter/adapter_config.json

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+{
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+  "alpha_pattern": {},
+  "arrow_config": null,
+  "auto_mapping": null,
+  "base_model_name_or_path": "Qwen/Qwen3-8B",
+  "bias": "none",
+  "corda_config": null,
+  "ensure_weight_tying": false,
+  "eva_config": null,
+  "exclude_modules": null,
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+  "init_lora_weights": true,
+  "layer_replication": null,
+  "layers_pattern": null,
+  "layers_to_transform": null,
+  "loftq_config": {},
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+  "lora_bias": false,
+  "lora_dropout": 0.0,
+  "lora_ga_config": null,
+  "megatron_config": null,
+  "megatron_core": "megatron.core",
+  "modules_to_save": null,
+  "peft_type": "LORA",
+  "peft_version": "0.19.1",
+  "qalora_group_size": 16,
+  "r": 8,
+  "rank_pattern": {},
+  "revision": null,
+  "target_modules": [
+    "q_proj",
+    "v_proj",
+    "gate_proj",
+    "k_proj",
+    "o_proj",
+    "down_proj",
+    "up_proj"
+  ],
+  "target_parameters": null,
+  "task_type": "CAUSAL_LM",
+  "trainable_token_indices": null,
+  "use_bdlora": null,
+  "use_dora": false,
+  "use_qalora": false,
+  "use_rslora": false
+}

alm-gen/lora_adapter/adapter_model.safetensors

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alm-gen/projector_and_state.pt

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