metadata
license: mit
tags:
- arxiv:<https://huggingface.co/papers/2504.11516>
Dataset Details
Dataset Description
This dataset contains a benchmark for estimating the free energy difference for small molecular systems.
LJ: Lennard-Jones potential. Energy defined in https://github.com/jiajunhe98/FEAT/blob/main/energy/lj.py
ALDP: Alanine Dipeptide (300K). Energy defined in https://github.com/jiajunhe98/FEAT/blob/main/energy/aldp.py
ALA4: Alanine Tetrapeptide (300K). Energy defined in https://github.com/jiajunhe98/FEAT/blob/main/energy/a4.py
Chignolin: Chignolin 300K. Energy defined in https://github.com/jiajunhe98/FEAT/blob/main/energy/chig.py
- Curated by: Jiajun He
- License: MIT
Dataset Sources
- Repository: https://github.com/jiajunhe98/FEAT
- Paper: https://arxiv.org/abs/2504.11516
Citation
BibTeX:
@inproceedings{he2025feat,
title = {FEAT: Free energy Estimators with Adaptive Transport},
author = {He, Jiajun and Du, Yuanqi and Vargas, Francisco and Wang, Yuanqing and Gomes, Carla P. and Hern{\'a}ndez-Lobato, Jos{\'e} Miguel and Vanden-Eijnden, Eric},
booktitle = {Advances in Neural Information Processing Systems},
year = {2025},
}