Name		Name	Last commit message	Last commit date
parent directory ..
README.md		README.md
colab_finetuning.ipynb		colab_finetuning.ipynb
colab_predicting.ipynb		colab_predicting.ipynb
finetuning.ipynb		finetuning.ipynb
generate_rosetta_dataset.ipynb		generate_rosetta_dataset.ipynb
inference.ipynb		inference.ipynb
pretraining.ipynb		pretraining.ipynb
train_test_split.ipynb		train_test_split.ipynb

README.md

Example notebooks

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.