Search

Analytical 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

866

Downloads

Theoretical and Computational Chemistry

Working Paper

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Wujie Wang, Tzuhsiung Yang, William Harris, Rafael Gomez-Bombarelli

Version 1 posted 18 May 2020

427

Downloads

Theoretical and Computational Chemistry

Working Paper

Meta-Learning Initializations for Low-Resource Drug Discovery

Cuong Q. Nguyen, Constantine Kreatsoulas, Kim M. Branson

Version 1 posted 16 March 2020

772

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

Ali Raza, Arni Sturluson, Cory Simon, Xiaoli Fern

Version 1 posted 14 May 2020

831

Downloads

Theoretical and Computational 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

1,385

Downloads

Theoretical and Computational Chemistry

Working Paper

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

Logan Ward, Naveen Dandu, Ben Blaiszik, Badri Narayanan, Rajeev S. Assary, Paul C. Redfern, Ian Foster, Larry A. Curtiss

Version 1 posted 01 July 2021

597

Downloads

Theoretical and Computational Chemistry

Working Paper

Masked Graph Modeling for Molecule Generation

Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho

Version 3 posted 01 April 2021

1,006

Downloads

Theoretical and Computational Chemistry

Working Paper

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Version 1 posted 19 November 2020

1,133

Downloads

Theoretical and Computational Chemistry

Working Paper

Benchmarking Graph Neural Networks for Materials Chemistry

Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter

Version 2 posted 22 January 2021

1,076

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai

Version 1 posted 16 April 2021

895

Downloads

2

Citations

Refine Search

53 results in Graph neural networks in Keywords: Graph neural networks

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

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Meta-Learning Initializations for Low-Resource Drug Discovery

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

Masked Graph Modeling for Molecule Generation

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Benchmarking Graph Neural Networks for Materials Chemistry

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

53 results in Keywords: Graph neural networks