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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

100

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Theoretical and Computational Chemistry

Working Paper

Graph Neural Networks for Identifying Protein-Reactive Compounds

Victor Hugo Cano Gil, Christopher Rowley

Version 3 posted 07 June 2024

477

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Theoretical and Computational Chemistry

Working Paper

Accurately Extending the Organic-Trained RexGen Graph Convolutional Neural Network to Inorganic Reaction Prediction

Robert Lavroff, Bobby Judd

Version 2 posted 24 August 2023

131

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Theoretical and Computational Chemistry

Working Paper

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, Kiril Maltsev, Ganna Gryn'ova, Pascal Friederich, Frauke Gräter

Version 3 posted 09 January 2024

646

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Catalysis

Working Paper

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

Changzhi Ai, Shuang Han, Xin Yang, Tejs Vegge, Heine Anton Hansen

Version 1 posted 25 August 2023

245

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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

289

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Theoretical and Computational Chemistry

Working Paper

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

236

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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

705

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Biological and Medicinal Chemistry

Working Paper

KinomeMETA: meta-learning enhanced kinome-wide polypharmacology profiling

Qun Ren, Ning Qu, Jingjing Sun, Jin Liu, Lin Ni, Xiaochu Tong, Zimei Zhang, Xiangtai Kong, Yiming Wen, Yitian Wang, Dingyan Wang, Xiaomin Luo, Mingyue Zheng, Xutong Li

Version 1 posted 28 July 2023

258

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Theoretical and Computational Chemistry

Working Paper

Interpretable attribution assignment for octanol-water partition coefficient

Daisuke Yokogawa, Kayo Suda

Version 2 posted 19 April 2023

215

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34 results in Graph neural network in Keywords: Graph neural network

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

Graph Neural Networks for Identifying Protein-Reactive Compounds

Accurately Extending the Organic-Trained RexGen Graph Convolutional Neural Network to Inorganic Reaction Prediction

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

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

Modelling local and general quantum mechanical properties with attention-based pooling

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

KinomeMETA: meta-learning enhanced kinome-wide polypharmacology profiling

Interpretable attribution assignment for octanol-water partition coefficient

34 results in Keywords: Graph neural network