1 code implementation • 13 Oct 2022 • Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola
We benchmark a collection of state-of-the-art (SOTA) ML FF models and illustrate, in particular, how the commonly benchmarked force accuracy is not well aligned with relevant simulation metrics.
no code implementations • 16 Mar 2022 • Jenny Liu, Sinan Keten, Luis A. N. Amaral
Increased ability to predict protein structures is moving research focus towards understanding protein dynamics.
