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Theoretical and Computational Chemistry

Working Paper

Including physics-informed atomization constraints in neural networks for reactive chemistry

Shuhao Zhang, Michael Chigaev, Olexandr Isayev, Richard Messerly, Nicholas Lubbers

Version 1 posted 10 December 2024

212

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Theoretical and Computational Chemistry

Working Paper

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

Oleg Gromov

Version 1 posted 06 December 2024

127

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practices

Anthony Wang, Ryan Murdock, Steven Kauwe, Anton Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin Persson, Taylor Sparks

Version 1 posted 06 May 2020

2,676

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1

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Theoretical and Computational Chemistry

Working Paper

AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials

Zachary Glick, Derek Metcalf, Alexios Koutsoukas, Steven Spronk, Daniel Cheney, David Sherrill

Version 1 posted 06 May 2020

1,089

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1

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Theoretical and Computational Chemistry

Working Paper

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather Kulik

Version 1 posted 20 December 2019

867

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Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,655

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Theoretical and Computational Chemistry

Working Paper

Discovering a Transferable Charge Assignment Model Using Machine Learning

Andrew E. Sifain, Nicholas Lubbers, Benjamin T. Nebgen, Justin S. Smith, Andrey Y. Lokhov, Olexandr Isayev, Adrian E. Roitberg, Kipton Barros, Sergei Tretiak

Version 1 posted 22 June 2018

1,455

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density

Sebastian Dick, Marivi Fernandez-Serra

Version 3 posted 18 June 2020

1,758

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Theoretical and Computational Chemistry

Working Paper

Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions.

Maciej Wójcikowski, Michał Kukiełka, Marta Stepniewska-Dziubinska, Pawel Siedlecki

Version 1 posted 28 February 2018

874

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Theoretical and Computational Chemistry

Working Paper

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Stefan Gugler, Jon Paul Janet, Heather Kulik

Version 1 posted 17 June 2019

737

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Refine Search

48 results in neural networks in Keywords: neural networks

Including physics-informed atomization constraints in neural networks for reactive chemistry

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practices

AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Discovering a Transferable Charge Assignment Model Using Machine Learning

Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density

Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions.

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

48 results in Keywords: neural networks