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graph neural networks

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46 results in Keywords: graph neural networks

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

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Citations

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

1,265

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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

413

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Chemistry

Working Paper

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

Prageeth R. Wijewardhane, Krupal P. Jethava, Jonathan A Fine, Gaurav Chopra

Version 2 posted 18 October 2021

1,484

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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

859

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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

572

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Chemistry

Working Paper

Self-Supervised Learning for Molecular Property Prediction

Laurent Dillard

Version 1 posted 15 October 2021

986

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Citations

Chemistry

Working Paper

Benchmarking Graph Neural Networks for Materials Chemistry

Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter

Version 2 posted 22 January 2021

1,011

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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

824

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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

578

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46 results in graph neural networks in Keywords: graph neural networks

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

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

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

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

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

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

Self-Supervised Learning for Molecular Property Prediction

Benchmarking Graph Neural Networks for Materials Chemistry

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

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

46 results in Keywords: graph neural networks