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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

604

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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

1,064

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2

Citations

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

483

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Theoretical and Computational Chemistry

Working Paper

Graph comparison of molecular crystals in band gap prediction using neural networks

Takuya Taniguchi, Mayuko Hosokawa, Toru Asahi

Version 2 posted 18 July 2023

353

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Theoretical and Computational Chemistry

Working Paper

Ultrafast Realization of Ionic Liquids with Excellent CO2 Absorption: A trinity study of machine learning, synthesis, and precision measurement

Nahoko Kuroki, Yuki Suzuki, Daisuke Kodama, Firoz Alam Chowdhury, Hidetaka Yamada, Hirotoshi Mori

Version 1 posted 24 June 2022

364

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3

Citations

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

790

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Materials Chemistry

Working Paper

Semi-automatic scheme for early-stage material search: developing solvent-solubility prediction of tetraphenylporphyrin derivatives securing chemical-space coverage

Raku Shirasawa, Ichiro Takemura, Shinnosuke Hattori, Yuuya Nagata

Version 1 posted 27 May 2022

314

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Materials Science

Working Paper

Exploration of organic superionic glassy conductors by process and materials informatics with lossless graph database

Kan Hatakeyama-Sato, Momoka Umeki, Hiroki Adachi, Naoaki Kuwata, Gen Hasegawa, Kenichi Oyaizu

Version 1 posted 31 January 2022

602

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Materials Chemistry

Working Paper

Automated design of Li+-conducting polymer by quantum-inspired annealing

Kan Hatakeyama-Sato, Hiroki Adachi, Momoka Umeki, Takahiro Kashikawa, Koichi Kimura, Kenichi Oyaizu

Version 1 posted 15 April 2022

757

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Materials Science

Working Paper

Discovering Chemically Novel, High-Temperature Superconductors

Colton C. Seegmiller, Sterling G. Baird, Hasan M. Sayeed, Taylor D. Sparks

Version 4 posted 28 June 2023

782

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31 results in Materials Informatics in Keywords: Materials Informatics

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

Optimizing Fractional Compositions To Achieve Extraordinary Properties

Graph comparison of molecular crystals in band gap prediction using neural networks

Ultrafast Realization of Ionic Liquids with Excellent CO2 Absorption: A trinity study of machine learning, synthesis, and precision measurement

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

Semi-automatic scheme for early-stage material search: developing solvent-solubility prediction of tetraphenylporphyrin derivatives securing chemical-space coverage

Exploration of organic superionic glassy conductors by process and materials informatics with lossless graph database

Automated design of Li+-conducting polymer by quantum-inspired annealing

Discovering Chemically Novel, High-Temperature Superconductors

31 results in Keywords: Materials Informatics