README.md

ChemLoRA

Leveraging Large Language Models (LLMs) for Accurate Molecular Energy Predictions

Requirements

• PyTorch
• GPTChem
• transformers
• PEFT
• datasets
• scikit-learn

Data

The QM9-G4MP2 dataset is publicly available through Materials Data Facility (GitHub link).

Model Fine-Tuning

GPT-3 is fine-tuned on the QM9-G4MP2 dataset using the GPTChem framework. To run the provided Python script, execute the following command:

python gptchem_smiles.py

The runpeft.py script can be used to fine-tune any foundational LLM available in Hugging Face. For example, to fine-tune the gpt2 model, run the following command:

python runpeft.py "gpt2"

License

This software is released under the MIT License.