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

14 February 2023

Yuanqing Wang

Kenichiro Takaba

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

2 / 2 papers shown

Title
Grappa -- A Machine Learned Molecular Mechanics Force Field Leif Seute Eric Hartmann Jan Stühmer Frauke Gräter 27 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 24 105 0 21 Sep 2022