This directory contains example notebooks that show how to use various aspects of the repository.
| Notebook | Purpose |
|---|---|
| generate_rosetta_dataset.ipynb | Generate a Rosetta pretraining dataset using molecular simulations data obtained from the metl-sim repository. |
| train_test_split.ipynb | Create train, validation, and test splits for experimental datasets. |
| pretraining.ipynb | Pretrain METL models with Rosetta data locally. |
| finetuning.ipynb | Finetune METL models with experimental data locally. |
| inference.ipynb | Run inference with METL models trained in this repository. |
| colab_finetuning.ipynb | Finetune METL models with experimental data on Colab. |
| colab_predicting.ipynb | Predict with METL models with on Colab. |