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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

1,085

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2

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Catalysis

Working Paper

From Electricity to Fuels: Descriptors for C1 Selectivity in Electrochemical CO2 Reduction

Michael Tang, Hongjie Peng, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen

Version 1 posted 31 December 2019

964

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Catalysis

Working Paper

The Role of Atomic Carbon in Directing Electrochemical CO(2) Reduction to Multicarbon Products

Hongjie Peng, Michael Tang, Xinyan Liu, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen

Version 1 posted 31 December 2019

1,021

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Materials Science

Working Paper

High-Throughput Assessment of Hypothetical Zeolite Materials for Their Synthesizability and Industrial Deployability

Nils Zimmermann, Jose Luis Salcedo Perez, Maciej Haranczyk

Version 1 posted 26 February 2019

583

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Theoretical and Computational Chemistry

Working Paper

Scikit-Mol brings cheminformatics to Scikit-Learn

Esben Jannik Bjerrum, Rafał Adam Bachorz, Adrien Bitton, Oh-hyeon Choung, Ya Chen, Carmen Esposito, Son Viet Ha, Andreas Poehlmann

Version 1 posted 06 December 2023

1,063

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Daniel Davies, Christopher Savory, Jarvist Moore Frost, David Scanlon, Benjamin Morgan, Aron Walsh

Version 1 posted 03 December 2019

1,153

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Catalysis

Working Paper

A Computational Map of the Probe CO Molecule Adsorption and Dissociation on Transition Metal Low Miller Indices Surfaces

David Vázquez Parga, Anabel Jurado, Alberto Roldan, Francesc Viñes

Version 1 posted 15 November 2022

141

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Materials Chemistry

Working Paper

Material Descriptors to Predict Thermoelectric Performance of Narrow-gap Semiconductors and Semimetals

Michael Y. Toriyama, Adam N. Carranco, G. Jeffrey Snyder, Prashun Gorai

Version 1 posted 16 August 2022

870

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Theoretical and Computational Chemistry

Working Paper

molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.

Alexander S. Shved, Blake E. Ocampo, Elena S. Burlova, Casey L. Olen, N. Ian Rinehart, Scott E. Denmark

Version 2 posted 12 August 2024

790

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Polymer Science

Working Paper

Development of QSAR Models on the Fouling-Release Performance of Silicone Oil-modified Siloxane Polyurethane Coatings

Achiya Khanam, Gerardo Casanola-Martin, Amirreza Daghighi, Dean Webster, Bakhtiyor Rasulev

Version 1 posted 13 May 2024

221

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12 results in Descriptors in Keywords: Descriptors

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

From Electricity to Fuels: Descriptors for C1 Selectivity in Electrochemical CO2 Reduction

The Role of Atomic Carbon in Directing Electrochemical CO(2) Reduction to Multicarbon Products

High-Throughput Assessment of Hypothetical Zeolite Materials for Their Synthesizability and Industrial Deployability

Scikit-Mol brings cheminformatics to Scikit-Learn

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

A Computational Map of the Probe CO Molecule Adsorption and Dissociation on Transition Metal Low Miller Indices Surfaces

Material Descriptors to Predict Thermoelectric Performance of Narrow-gap Semiconductors and Semimetals

molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.

Development of QSAR Models on the Fouling-Release Performance of Silicone Oil-modified Siloxane Polyurethane Coatings

12 results in Keywords: Descriptors