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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

1,445

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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

1,643

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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

861

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Theoretical and Computational Chemistry

Working Paper

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

Sebastian Dick, Marivi Fernandez-Serra

Version 1 posted 06 August 2019

592

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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

866

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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

729

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Theoretical and Computational Chemistry

Working Paper

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

Ryan Murdock, Steven Kauwe, Anthony Wang, Taylor Sparks

Version 1 posted 21 February 2020

1,085

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2

Citations

Theoretical and Computational Chemistry

Working Paper

A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection

Jose Jimenez-Luna, Alberto Cuzzolin, Giovanni Bolcato, Mattia Sturlese, Stefano Moro

Version 1 posted 21 April 2020

622

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Analytical Chemistry

Working Paper

DECIMER Segmentation - Automated Extraction of Chemical Structure Depictions from Scientific Literature

Kohulan Rajan, Henning Otto brinkhaus, Maria Sorokina, Achim Zielesny, Christoph Steinbeck

Version 2 posted 17 February 2021

524

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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

1,075

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1

Citations

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43 results in Neural Networks in Keywords: Neural Networks

Discovering a Transferable Charge Assignment Model Using Machine Learning

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

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

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

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

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection

DECIMER Segmentation - Automated Extraction of Chemical Structure Depictions from Scientific Literature

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

43 results in Keywords: Neural Networks