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Theoretical and Computational 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

1,021

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2

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Energy

Working Paper

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

Jiaxing Qu, Adam Balvanz, Sviatoslav Baranets, Svilen Bobev, Prashun Gorai

Version 1 posted 22 September 2021

580

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Materials Chemistry

Working Paper

Computer-assisted discovery and rational synthesis of ternary oxides

Joseph Montoya, Carolyn Grimley, Muratahan Aykol, Colin Ophus, Hadas Sternlicht, Benjamin H. Savitzky, Andrew M. Minor, Steven Torrisi, Jackson Goedjen, Ching-Chang Chung, Andrew Comstock, Shijing Sun

Version 1 posted 28 April 2023

920

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1

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Inorganic Chemistry

Working Paper

Navigation through High-dimensional Chemical Space: Discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2

Nataliya Gulay, Marco Zanella, Craig Robertson, Daniel Ritchie, Manel Sonni, Matthew Wright, Jon Newnham, Cara Hawkins, Jayne Whitworth, Bhupendra Mali, Hongjun Niu, Matthew Dyer, Christopher Collins, Luke Daniels, John Claridge, Matthew Rosseinsky

Version 1 posted 20 August 2024

511

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Materials Chemistry

Working Paper

ChemOS 2.0: an orchestration architecture for chemical self-driving laboratories

Malcolm Sim, Mohammad Ghazi Vakili, Felix Strieth-Kalthoff, Han Hao, Riley Hickman, Santiago Miret, Sergio Pablo-García, Alán Aspuru-Guzik

Version 1 posted 07 August 2023

2,746

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12

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Materials Chemistry

Working Paper

Emerging Materials and Design Principles for Wurtzite-type Ferroelectrics

Cheng-Wei Lee, Naseem Ud Din, Keisuke Yazawa, Geoff L Brennecka, Andriy Zakutayev, Prashun Gorai

Version 1 posted 18 July 2023

1,050

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2

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Materials Science

Review

Self-Driving Laboratories for Chemistry and Materials Science

Gary Tom, Stefan P. Schmid, Sterling G. Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M. Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth-Kalthoff, Martin Seifrid, Alán Aspuru-Guzik

Version 2 posted 18 June 2024

7,713

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3

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Materials Chemistry

Working Paper

An Electrochemical Series for Materials

Tim Mueller, Joseph Montoya, Weike Ye, Xiangyun Lei, Linda Hung, Jens Hummelshøj, Michael Puzon, Daniel Martinez, Chris Fajardo, Rachel Abela

Version 3 posted 11 March 2024

854

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Materials Science

Review

Materials Discovery through Interpretation

Yoshihiro Yamazaki, Kota Tsujikawa, Junji Hyodo, Susumu Fujii

Version 1 posted 25 March 2025

145

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Theoretical and Computational Chemistry

Working Paper

Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation

Jay Johal, Graeme Day

Version 1 posted 03 April 2025

227

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47 results in Materials discovery in Keywords: Materials discovery

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

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

Computer-assisted discovery and rational synthesis of ternary oxides

Navigation through High-dimensional Chemical Space: Discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2

ChemOS 2.0: an orchestration architecture for chemical self-driving laboratories

Emerging Materials and Design Principles for Wurtzite-type Ferroelectrics

Self-Driving Laboratories for Chemistry and Materials Science

An Electrochemical Series for Materials

Materials Discovery through Interpretation

Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation

47 results in Keywords: Materials discovery