Search

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

Downloads

1

Citations

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

Downloads

1

Citations

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

Downloads

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

Downloads

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

429

Downloads

3

Citations

Materials Science

Working Paper

Machine learning predictions of low thermal conductivity: comparing TaVO5 and GdTaO4

Travis Allen, Jake Graser, Ramsey Issa, Taylor Sparks

Version 1 posted 15 March 2023

283

Downloads

1

Citations

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

Downloads

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

684

Downloads

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

175

Downloads

Inorganic Chemistry

Working Paper

The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions

Cameron Hargreaves, Matthew Dyer, Michael Gaultois, Vitaliy Kurlin, Matthew J Rosseinsky

Version 1 posted 10 August 2020

751

Downloads

Refine Search

34 results in Materials informatics in Keywords: Materials informatics

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

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

A Framework for Quantifying Uncertainty in DFT Energy Corrections

Classification of Platinum Nanoparticle Catalysts using Machine Learning

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

Machine learning predictions of low thermal conductivity: comparing TaVO5 and GdTaO4

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

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

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

The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions

34 results in Keywords: Materials informatics