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Theoretical and Computational Chemistry

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Is Domain Knowledge Necessary for Machine Learning Materials Properties?

Ryan Murdock, Steven Kauwe, Anthony Wang, Taylor Sparks

Version 1 posted 21 February 2020

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2

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Theoretical and Computational Chemistry

Working Paper

A Framework for Quantifying Uncertainty in DFT Energy Corrections

Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin Persson

Version 1 posted 19 May 2021

1,895

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Theoretical and Computational Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,773

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Theoretical and Computational Chemistry

Working Paper

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann

Version 1 posted 26 June 2019

1,887

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1

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Theoretical and Computational Chemistry

Working Paper

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Amanda J. Parker, George Opletal, Amanda Barnard

Version 1 posted 21 May 2020

679

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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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Chemical Engineering and Industrial Chemistry

Working Paper

GFN-xTB Based Computations Provide Comprehensive Insights into Emulsion Radiation-Induced Graft Polymerization

Kiho Matsubara, Kei Takahashi, Takeshi Matsuda, Yuji Ueki, Noriaki Seko, RYOHEI KAKUCHI

Version 3 posted 28 August 2023

595

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Theoretical and Computational Chemistry

Working Paper

Molecular screening for solid–solid phase transition by machine learning

Daisuke Takagi, Kazuki Ishizaki, Toru Asahi, Takuya Taniguchi

Version 2 posted 19 October 2022

263

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1

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Theoretical and Computational Chemistry

Working Paper

Optimizing Fractional Compositions To Achieve Extraordinary Properties

Andrew Falkowski, Steven Kauwe, Taylor Sparks

Version 1 posted 28 May 2021

515

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Theoretical and Computational Chemistry

Working Paper

CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry

Anthony Wang, Mahamad Salah Mahmoud, Mathias Czasny, Aleksander Gurlo

Version 1 posted 21 October 2021

877

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34 results in materials informatics in Keywords: materials informatics

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

A Framework for Quantifying Uncertainty in DFT Energy Corrections

Can Machine Learning Find Extraordinary Materials?

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Classification of Platinum Nanoparticle Catalysts using Machine Learning

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

GFN-xTB Based Computations Provide Comprehensive Insights into Emulsion Radiation-Induced Graft Polymerization

Molecular screening for solid–solid phase transition by machine learning

Optimizing Fractional Compositions To Achieve Extraordinary Properties

CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry

34 results in Keywords: materials informatics