Graph Nets for Partial Charge Prediction

Graph Nets for Partial Charge Prediction

17 September 2019

Yuanqing Wang

Papers citing "Graph Nets for Partial Charge Prediction"

5 / 5 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 54 4 0 03 Sep 2024
Efficient Graph Coloring with Neural Networks: A Physics-Inspired Approach for Large Graphs Lorenzo Colantonio Andrea Cacioppo Federico Scarpati Stefano Giagu GNN 21 4 0 02 Aug 2024
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment Yuanqing Wang Iván Pulido Kenichiro Takaba Benjamin Kaminow Jenke Scheen Lily Wang J. Chodera 39 17 0 14 Feb 2023
Graph Neural Networks: Methods, Applications, and Opportunities Lilapati Waikhom Ripon Patgiri GNN 42 42 0 24 Aug 2021
End-to-End Differentiable Molecular Mechanics Force Field Construction Yuanqing Wang Josh Fass Benjamin Kaminow John E. Herr Dominic Rufa Ivy Zhang Iván Pulido Mike Henry J. Chodera 32 23 0 02 Oct 2020