---
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 

<!-- Provide the basic links for the dataset. -->

- **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},
}
```


## Dataset Card Contact

jh2383@cam.ac.uk