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Theoretical and Computational 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

427

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Theoretical and Computational Chemistry

Working Paper

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version 1 posted 17 September 2021

1,276

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Theoretical and Computational Chemistry

Working Paper

How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?

Sina Stocker, Johannes Gasteiger, Florian Becker, Stephan Günnemann, Johannes T. Margraf

Version 1 posted 01 April 2022

1,200

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1

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Catalysis

Working Paper

Revising Message Passing Graph Neural Networks for Catalyst Design

Ruslan Lukin, Maxim Faleev, Rostislav Grigorev

Version 1 posted 25 April 2022

515

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1

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Organic Chemistry

Working Paper

Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks

Yeonjoon Kim, Hojin Jung, Sabari Kumar, Robert S. Paton, Seonah Kim

Version 3 posted 07 July 2023

1,001

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Theoretical and Computational 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

831

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Theoretical and Computational Chemistry

Working Paper

Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing

Charlie Maier, Chun-I Wang, Nicholas Jackson

Version 1 posted 03 October 2023

213

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Theoretical and Computational Chemistry

Working Paper

Why Deep Models Often Cannot Beat Non-deep Counterparts on Molecular Property Prediction?

Jun Xia, Lecheng Zhang, Xiao Zhu, Stan Z. Li

Version 3 posted 03 July 2023

734

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2

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Theoretical and Computational Chemistry

Working Paper

Self-Supervised Learning for Molecular Property Prediction

Laurent Dillard

Version 1 posted 15 October 2021

1,059

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2

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Theoretical and Computational 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

745

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1

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Refine Search

53 results in graph neural networks in Keywords: graph neural networks

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

Benchmarking molecular feature attribution methods with activity cliffs

How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?

Revising Message Passing Graph Neural Networks for Catalyst Design

Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks

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

Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing

Why Deep Models Often Cannot Beat Non-deep Counterparts on Molecular Property Prediction?

Self-Supervised Learning for Molecular Property Prediction

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

53 results in Keywords: graph neural networks