Search

4 results in Keywords: graph convolutional neural network

Theoretical and Computational Chemistry

ClassicalGSG: Prediction of logP Using Classical Molecular Force Fields and Geometric Scattering for Graphs

Nazanin Donyapour, Matthew Hirn, Alex Dickson

Version 1 posted 19 November 2020

546

Downloads

Biological and Medicinal Chemistry

Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights

Qisong Xu, Alan Tan, Liangfeng Guo, Yee Hwee Lim, Dillon Tay, Shi Jun Ang

Version 1 posted 13 June 2024

179

Downloads

Materials Science

Ab Initio to activity: Machine learning assisted optimization of high-entropy alloy catalytic activity.

Christian Møgelberg Clausen, Martin Lillebro Striib Nielsen, Jack Kirk Pedersen, Jan Rossmeisl

Version 2 posted 01 June 2022

1,221

Downloads

Theoretical and Computational Chemistry

Epik: pKa and Protonation State Prediction through Machine Learning

Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven V. Jerome, Matthew P. Repasky, John C. Shelley

Version 3 posted 27 March 2023

2,477

Downloads