Graph Nets for Partial Charge Prediction

17 Sep 2019Yuanqing WangJosh FassChaya D. SternKun LuoJohn Chodera

Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to interaction energies. Current methods for calculating partial charges, however, are either slow and scale poorly with molecular size (quantum chemical methods) or unreliable (empirical methods)... (read more)

PDF Abstract

Code


No code implementations yet. Submit your code now

Tasks


Results from the Paper


  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.

Methods used in the Paper


METHOD TYPE
🤖 No Methods Found Help the community by adding them if they're not listed; e.g. Deep Residual Learning for Image Recognition uses ResNet