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Graph neural networks

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46 results in Keywords: Graph neural networks

Chemistry

Working Paper

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version 1 posted 17 September 2021

1,245

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Chemistry

Working Paper

Revising Message Passing Graph Neural Networks for Catalyst Design

Ruslan Lukin, Maxim Faleev, Rostislav Grigorev

Version 1 posted 25 April 2022

477

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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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Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

610

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Chemistry

Working Paper

Transferable prediction of formation energy across lattices of increasing size

Massimiliano Lupo Pasini, Mariia Karabin, Markus Eisenbach

Version 2 posted 12 July 2023

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Chemistry

Working Paper

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

Bojun Liu, Mingyi Xue, Yunrui Qiu, Kirill Konovalov, Michael O’Connor, Xuhui Huang

Version 1 posted 18 May 2023

401

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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

1,259

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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

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Mingjian Wen, Samuel Blau, Evan Spotte-Smith, Shyam Dwaraknath, Kristin Persson

Version 2 posted 23 September 2020

666

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Chemistry

Working Paper

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

Derek Metcalf, Andy Jiang, Steven Spronk, Daniel Cheney, c. david sherrill

Version 1 posted 21 September 2020

710

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46 results in Graph neural networks in Keywords: Graph neural networks

Benchmarking molecular feature attribution methods with activity cliffs

Revising Message Passing Graph Neural Networks for Catalyst Design

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

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

Transferable prediction of formation energy across lattices of increasing size

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

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

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

46 results in Keywords: Graph neural networks