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Chemistry

Working Paper

Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

Jingbai Li, Steven Lopez

Version 1 posted 22 September 2023

218

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Chemistry

Working Paper

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Çaylak, Anil Yaman, Björn Baumeier

Version 1 posted 20 December 2018

696

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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

809

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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

557

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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

1,617

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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

1,017

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1

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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

1,041

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2

Citations

Chemistry

Working Paper

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

Masaya Hagai, Mahito Sugiyama, Koji Tsuda, Takeshi Yanai

Version 3 posted 11 January 2023

599

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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

691

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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

828

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37 results in Neural Networks in Keywords: Neural Networks

Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

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

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

Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density

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

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

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

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

37 results in Keywords: Neural Networks