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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

1,753

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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

656

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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

1,866

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1

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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

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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

543

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Theoretical and Computational Chemistry

Working Paper

Ionic species representations for materials informatics

Anthony Onwuli, Keith T. Butler, Aron Walsh

Version 1 posted 05 August 2024

498

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Polymer Science

Working Paper

Automated experiment and data generation by foundation models for synthesizing polyamic acid particles

Kan Hatakeyama-Sato, Hiroki Ishikawa, Shinya Takaishi, Yasuhiko Igarashi, Yuta Nabae, Teruaki Hayakawa

Version 1 posted 17 May 2024

341

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Materials Science

Working Paper

Process Condition Optimization for Li3PO4–Li3BO3–Li2SO4 Lithium-Ion Conductors Using Gaussian Process and Genetic Algorithm

Kenji Homma, Akito Maruo, Masashi Yoshinaga, Kaito Fujiwara, Yuki Usui, Hideyuki Jippo

Version 1 posted 06 October 2023

159

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Inorganic Chemistry

Working Paper

Graph-Text Contrastive Learning of Inorganic Crystal Structure toward a Foundation Model of Inorganic Materials

Keisuke Ozawa, Teppei Suzuki, Shunsuke Tonogai, Tomoya Itakura

Version 6 posted 15 April 2024

1,008

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Polymer Science

Working Paper

A machine learning approach to designing tough and degradable polyamides based on multiblock structures

Yoshifumi Amamoto, Chie Koganemaru, Ken Kojio, Atsushi Takahara, Sayoko Yamamoto, Kazuki Okazawa, Yuta Tsuji, Toshimitsu Aritake, Kei Terayama

Version 1 posted 11 September 2023

286

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1

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Refine Search

34 results in Materials informatics in Keywords: Materials informatics

Can Machine Learning Find Extraordinary Materials?

Classification of Platinum Nanoparticle Catalysts using Machine Learning

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

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

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

Ionic species representations for materials informatics

Automated experiment and data generation by foundation models for synthesizing polyamic acid particles

Process Condition Optimization for Li3PO4–Li3BO3–Li2SO4 Lithium-Ion Conductors Using Gaussian Process and Genetic Algorithm

Graph-Text Contrastive Learning of Inorganic Crystal Structure toward a Foundation Model of Inorganic Materials

A machine learning approach to designing tough and degradable polyamides based on multiblock structures

34 results in Keywords: Materials informatics