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Theoretical and Computational Chemistry

Working Paper

Benchmarking Graph Neural Networks for Materials Chemistry

Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter

Version 2 posted 22 January 2021

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2

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Theoretical and Computational Chemistry

Working Paper

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Daniel Davies, Keith T. Butler, Aron Walsh

Version 1 posted 18 April 2019

1,106

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Materials Chemistry

Review

Free energy predictions for crystal stability and synthesisability

Kasper Tolborg, Johan Klarbring, Alex M. Ganose, Aron Walsh

Version 1 posted 02 June 2022

1,122

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1

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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

1,656

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Materials Science

Working Paper

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Yatong Wang, Geert Brocks, Süleyman Er

Version 1 posted 17 October 2023

151

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Materials Science

Working Paper

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Tsung-Wei Liu, Quan Nguyen, Adji Bousso Dieng, Diego Gomez-Gualdron

Version 1 posted 17 April 2024

306

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Energy

Working Paper

Shedding Light on the Stakeholders' Perspectives for Carbon Capture

Charithea Charalambous, Elias Moubarak, Johannes Schilling, Eva Sanchez Fernandez, Jin-Yu Wang, Laura Herraiz, Fergus Mcilwaine, Kevin Maik Jablonka, Seyed Mohamad Moosavi, Joren Van Herck, Georges Mouchaham, Christian Serre, André Bardow, Berend Smit, Susana Garcia

Version 1 posted 20 June 2023

891

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7 results in materials screening in Keywords: materials screening

Benchmarking Graph Neural Networks for Materials Chemistry

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Free energy predictions for crystal stability and synthesisability

Can Machine Learning Find Extraordinary Materials?

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Shedding Light on the Stakeholders' Perspectives for Carbon Capture

7 results in Keywords: materials screening