| --- |
| license: mit |
| task_categories: |
| - other |
| tags: |
| - materials-science |
| - chemistry |
| - ai-for-science |
| --- |
| |
| # LLEMABench |
|
|
| LLEMABench is a benchmark suite for materials discovery tasks, introduced in the paper [LLEMA: Evolutionary Search with LLMs for Multi-Objective Materials Discovery](https://huggingface.co/papers/2510.22503). |
|
|
| The benchmark consists of 14 realistic tasks across various domains, including: |
| - Electronics |
| - Energy |
| - Coatings |
| - Optics |
| - Aerospace |
|
|
| It evaluates candidates based on chemical plausibility, thermodynamic stability, and multi-objective property alignment (e.g., bandgap, formation energy, and bulk modulus). |
|
|
| ## Links |
|
|
| - **GitHub Repository**: [https://github.com/scientific-discovery/LLEMA](https://github.com/scientific-discovery/LLEMA) |
| - **Paper**: [https://huggingface.co/papers/2510.22503](https://huggingface.co/papers/2510.22503) |
|
|
| ## Evaluation and Usage |
|
|
| The official implementation provides scripts to evaluate CIF files for validity (property constraints) and thermodynamic stability. |
|
|
| ### Validity Analysis |
| To evaluate CIF files against task-specific property constraints: |
| ```bash |
| python calculate_validity.py --tasks "Hard, Stiff Ceramics" |
| ``` |
|
|
| ### Stability Analysis |
| To analyze the thermodynamic stability of candidates from validity analysis results: |
| ```bash |
| python calculate_stability.py --task <task_name> |
| ``` |
|
|
| ## Citation |
|
|
| ```bibtex |
| @inproceedings{abhyankar2026llema, |
| title={LLEMA: Accelerating Materials Design via {LLM}-Guided Evolutionary Search}, |
| author={Abhyankar, Nikhil and Kabra, Sanchit and Desai, Saaketh and Reddy, Chandan K}, |
| booktitle={The Fourteenth International Conference on Learning Representations (ICLR)}, |
| year={2026}, |
| url={https://openreview.net/forum?id=TIqzhBvCNB} |
| } |
| ``` |
