Grappa -- A Machine Learned Molecular Mechanics Force Field

25 March 2024

Papers citing "Grappa -- A Machine Learned Molecular Mechanics Force Field"

4 / 4 papers shown

Title
On the design space between molecular mechanics and machine learning force fields Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu ... Kyunghyun Cho Joe G. Greener Peter K. Eastman Stefano Martiniani M. Tuckerman AI4CE 24 4 0 03 Sep 2024
On the Expressivity Role of LayerNorm in Transformers' Attention Shaked Brody Shiyu Jin Xinghao Zhu MoE 54 21 0 04 May 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni de Fabritiis T. Markland 16 105 0 21 Sep 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 183 1,218 0 08 Jan 2021