EspalomaCharge: Machine learning-enabled ultra-fast partial charge
assignment

EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment

14 February 2023

Yuanqing Wang

Kenichiro Takaba

Benjamin Kaminow

Papers citing "EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment"

5 / 5 papers shown

Title
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective Yuzhi Xu Haowei Ni Qinhui Gao Chia-Hua Chang Yanran Huo ... Yike Zhang Radu Grovu Min He John Z. H. Zhang Yuanqing Wang AI4CE 31 0 0 08 Oct 2024
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 45 4 0 03 Sep 2024
Non-convolutional Graph Neural Networks Yuanqing Wang N. Scherer-Negenborn GNN 35 3 0 31 Jul 2024
Grappa -- A Machine Learned Molecular Mechanics Force Field Leif Seute Eric Hartmann Jan Stühmer Frauke Gräter 29 3 0 25 Mar 2024
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 40 105 0 21 Sep 2022