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materials discovery

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35 results in Keywords: materials discovery

Chemistry

Working Paper

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

Jiaxing Qu, Vladan Stevanovic, Elif Ertekin, Prashun Gorai

Version 1 posted 24 August 2020

376

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Chemistry

Working Paper

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai

Version 1 posted 16 April 2021

858

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Citations

Chemistry

Working Paper

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather Kulik

Version 1 posted 20 December 2019

828

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Chemistry

Working Paper

NMR-Enhanced Crystallography Aids Open Metal-Organic Framework Discovery Using Solvent-Free Accelerated Aging

Christopher A. O’Keefe, Cristina Mottillo, László Fábián, Tomislav Friscic, Robert W. Schurko

Version 1 posted 17 June 2019

512

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Chemistry

Working Paper

A Computational Survey of Semiconductors for Power Electronics

Prashun Gorai, Robert McKinney, Nancy Haegel, Andriy Zakutayev, Vladan Stevanovic

Version 1 posted 16 May 2019

720

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Chemistry

Working Paper

Distributed Multi-Objective Bayesian Optimization for the Intelligent Navigation of Energy Structure Function Maps For Efficient Property Discovery

Edward Pyzer-Knapp, Graeme Day, Linjiang Chen, Andrew I. Cooper

Version 1 posted 30 September 2020

504

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Citations

Chemistry

Working Paper

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,061

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Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,619

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Chemistry

Working Paper

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

Cheng-Han Li, Daniel Tabor

Version 1 posted 31 January 2022

202

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Chemistry

Working Paper

Assessing Deep Generative Models in Chemical Composition Space

Hanna Türk, Elisabetta Landini, Christian Kunkel, Johannes T. Margraf, Karsten Reuter

Version 1 posted 06 July 2022

432

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35 results in materials discovery in Keywords: materials discovery

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

NMR-Enhanced Crystallography Aids Open Metal-Organic Framework Discovery Using Solvent-Free Accelerated Aging

A Computational Survey of Semiconductors for Power Electronics

Distributed Multi-Objective Bayesian Optimization for the Intelligent Navigation of Energy Structure Function Maps For Efficient Property Discovery

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Can Machine Learning Find Extraordinary Materials?

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

Assessing Deep Generative Models in Chemical Composition Space

35 results in Keywords: materials discovery