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Physical Chemistry

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Theoretical and Computational Chemistry

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Justin S. Smith

5 results in Authors: Justin S. Smith

Theoretical and Computational Chemistry

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill

Version 1 posted 03 January 2018

1,710

Downloads

1

Citations

Theoretical and Computational Chemistry

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Justin S. Smith, Roman Zubatyuk, Benjamin T. Nebgen, Nicholas Lubbers, Kipton Barros, Adrian Roitberg, Olexandr Isayev, Sergei Tretiak

Version 2 posted 28 April 2020

1,745

Downloads

Theoretical and Computational Chemistry

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev

Version 2 posted 02 October 2018

1,532

Downloads

Theoretical and Computational Chemistry

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

1,416

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Theoretical and Computational Chemistry

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian Roitberg

Version 2 posted 14 June 2019

4,596

Downloads

3

Citations