Search

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

1,659

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

631

Downloads

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

211

Downloads

Theoretical and Computational Chemistry

Working Paper

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

Anthony Wang, Steven Kauwe, Ryan Murdock, Taylor Sparks

Version 3 posted 25 March 2021

2,026

Downloads

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

1,807

Downloads

1

Citations

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

Downloads

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

Downloads

Materials Science

Working Paper

DiSCoVeR: a Materials Discovery Screening Tool for High Performance, Unique Chemical Compositions

Sterling Baird, Tran Diep, Taylor Sparks

Version 3 posted 27 October 2021

609

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

364

Downloads

3

Citations

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

Downloads

Refine Search

31 results in Materials informatics in Keywords: Materials informatics

A Framework for Quantifying Uncertainty in DFT Energy Corrections

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

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

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

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?

Optimizing Fractional Compositions To Achieve Extraordinary Properties

DiSCoVeR: a Materials Discovery Screening Tool for High Performance, Unique Chemical Compositions

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

Classification of Platinum Nanoparticle Catalysts using Machine Learning

31 results in Keywords: Materials informatics