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Theoretical and Computational Chemistry

Working Paper

Multi-Label Classification Models for the Prediction of Cross-Coupling Reaction Conditions

Michael Maser, Alexander Cui, Serim Ryou, Travis DeLano, Yisong Yue, Sarah Reisman

Version 1 posted 15 October 2020

660

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Theoretical and Computational Chemistry

Working Paper

Graph comparison of molecular crystals in band gap prediction using neural networks

Takuya Taniguchi, Mayuko Hosokawa, Toru Asahi

Version 2 posted 18 July 2023

353

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Theoretical and Computational Chemistry

Working Paper

Feature selection in molecular graph neural networks based on quantum chemical approaches

Daisuke Yokogawa, Kayo Suda

Version 3 posted 19 January 2023

366

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Theoretical and Computational Chemistry

Working Paper

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John

Version 1 posted 15 December 2021

689

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Theoretical and Computational Chemistry

Working Paper

A Universal Deep Learning Framework based on Graph Neural Network for Virtual Co-Crystal Screening

Yuanyuan Jiang, Jiali Guo, Yjing Liu, Yanzhi Guo, Menglong Li, Xuemei Pu

Version 1 posted 05 January 2021

787

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Theoretical and Computational Chemistry

Working Paper

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

Hieu Huynh, Khanh Le, Linh Vu, Trang Nguyen, Matthew Holcomb, Stefano Forli, Hung Phan

Version 2 posted 01 February 2024

230

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Theoretical and Computational Chemistry

Working Paper

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

Hoje Chun, Jaclyn Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han

Version 1 posted 14 March 2024

239

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Theoretical and Computational Chemistry

Working Paper

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Justin Baker, Massimiliano Lupo Pasini, Cory Hauck

Version 1 posted 09 November 2023

147

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Biological and Medicinal Chemistry

Working Paper

Prediction of large conformational changes of a protein binding pocket associated with ligand binding

kanta sakai, Takashi Ishida

Version 1 posted 01 March 2024

120

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Theoretical and Computational Chemistry

Working Paper

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

Ramil Nugmanov, Natalia Dyubankova, Andrey Gedich, Joerg Kurt Wegner

Version 1 posted 21 March 2022

693

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32 results in graph neural network in Keywords: graph neural network

Multi-Label Classification Models for the Prediction of Cross-Coupling Reaction Conditions

Graph comparison of molecular crystals in band gap prediction using neural networks

Feature selection in molecular graph neural networks based on quantum chemical approaches

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

A Universal Deep Learning Framework based on Graph Neural Network for Virtual Co-Crystal Screening

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Prediction of large conformational changes of a protein binding pocket associated with ligand binding

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

32 results in Keywords: graph neural network