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Organic Chemistry

Working Paper

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

Yanfei Guan, Shree Sowndarya SV, Liliana Gallegos, Peter St. John, Robert Paton

Version 1 posted 18 June 2021

778

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Theoretical and Computational Chemistry

Working Paper

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Version 2 posted 18 May 2020

980

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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

835

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1

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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

718

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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

220

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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

400

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Inorganic Chemistry

Working Paper

Graph-Text Contrastive Learning of Inorganic Crystal Structure toward a Foundation Model of Inorganic Materials

Keisuke Ozawa, Teppei Suzuki, Shunsuke Tonogai, Tomoya Itakura

Version 6 posted 15 April 2024

1,008

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Physical Chemistry

Working Paper

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack, Jason Guo, Scott Hopkins

Version 2 posted 18 January 2024

753

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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

368

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Catalysis

Working Paper

Exploring the Intricacies of Glycerol Hydrodeoxygenation to Propanediol on Cu Catalysts: A Comprehensive Investigation with the Aid of Machine Learning Forcefield

Srishti Gupta, Ajin Rajan, Edvin Fako, Tiago Goncalves, Imke Mueller, Jithin John Varghese, Sandip De

Version 1 posted 24 April 2024

165

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Refine Search

40 results in Graph neural network in Keywords: Graph neural network

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

Generating Transition States of Isomerization Reactions with Deep Learning

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

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

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

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

Graph-Text Contrastive Learning of Inorganic Crystal Structure toward a Foundation Model of Inorganic Materials

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

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

Exploring the Intricacies of Glycerol Hydrodeoxygenation to Propanediol on Cu Catalysts: A Comprehensive Investigation with the Aid of Machine Learning Forcefield

40 results in Keywords: Graph neural network