Search

Subjects

Chemistry

(46)

Events

Content Types

Working Paper

(46)

Partners

ChemRxiv

(46)

Keywords

Graph Neural Networks

Authors

46 results in Keywords: Graph Neural Networks

Chemistry

Working Paper

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version 1 posted 17 September 2021

1,245

Downloads

Chemistry

Working Paper

Revising Message Passing Graph Neural Networks for Catalyst Design

Ruslan Lukin, Maxim Faleev, Rostislav Grigorev

Version 1 posted 25 April 2022

477

Downloads

Citations

Chemistry

Working Paper

Graph Neural Network Guided Evolutionary Search of Grain Boundaries in 2D Materials

Jianan Zhang, Aditya Koneru, Subramanian Sankaranarayanan, Carmen Lilley

Version 2 posted 11 April 2023

195

Downloads

Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

610

Downloads

Chemistry

Working Paper

Transferable prediction of formation energy across lattices of increasing size

Massimiliano Lupo Pasini, Mariia Karabin, Markus Eisenbach

Version 2 posted 12 July 2023

Downloads

Chemistry

Working Paper

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

Bojun Liu, Mingyi Xue, Yunrui Qiu, Kirill Konovalov, Michael O’Connor, Xuhui Huang

Version 1 posted 18 May 2023

401

Downloads

Chemistry

Working Paper

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

Shiyi Qin, Tianyi Jin, Reid Van Lehn, Victor Zavala

Version 2 posted 09 April 2021

1,259

Downloads

Chemistry

Working Paper

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Mingjian Wen, Samuel Blau, Evan Spotte-Smith, Shyam Dwaraknath, Kristin Persson

Version 2 posted 23 September 2020

666

Downloads

Chemistry

Working Paper

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

Ryosuke Kojima, Shoichi Ishida, Masateru Ohta, Hiroaki Iwata, Teruki Honma, Yasushi Okuno

Version 1 posted 19 February 2020

856

Downloads

Chemistry

Working Paper

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

Sergio Pablo-García, Santiago Morandi, Rodrigo Alejandro Vargas-Hernández, Kjell Jorner, Núria López, Alán Aspuru-Guzik

Version 1 posted 06 October 2022

577

Downloads

Search

Refine Search

46 results in Graph Neural Networks in Keywords: Graph Neural Networks

Benchmarking molecular feature attribution methods with activity cliffs

Revising Message Passing Graph Neural Networks for Catalyst Design

Graph Neural Network Guided Evolutionary Search of Grain Boundaries in 2D Materials

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

Transferable prediction of formation energy across lattices of increasing size

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

46 results in Keywords: Graph Neural Networks