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Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,103

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1

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Theoretical and Computational Chemistry

Working Paper

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather Kulik

Version 2 posted 15 May 2019

1,764

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Theoretical and Computational Chemistry

Working Paper

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Fang Liu, Chenru Duan, Heather Kulik

Version 2 posted 27 July 2020

1,136

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Materials Science

Working Paper

Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters

Yeongsu Cho, Heather Kulik

Version 1 posted 02 February 2024

233

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Theoretical and Computational Chemistry

Working Paper

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage

Clorice Reinhardt, Melissa Manetsch, Wanlu Li, Teresa Head-Gordon, Heather Kulik

Version 1 posted 22 May 2024

183

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Theoretical and Computational Chemistry

Working Paper

Deep Mind 21 functional does not extrapolate to transition metal chemistry

Heng Zhao, Tim Gould, Stefan Vuckovic

Version 1 posted 29 February 2024

467

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Theoretical and Computational Chemistry

Working Paper

TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

Filipe Teixeira, Edgar Silva-Santos, M. Natália D. S. Cordeiro

Version 1 posted 25 February 2021

283

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Theoretical and Computational Chemistry

Working Paper

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

Fang Liu, Heather Kulik

Version 1 posted 06 September 2019

813

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Theoretical and Computational Chemistry

Working Paper

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 23 January 2019

1,339

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Catalysis

Working Paper

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather Kulik

Version 1 posted 25 February 2022

439

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10 results in transition metal chemistry in Keywords: transition metal chemistry

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage

Deep Mind 21 functional does not extrapolate to transition metal chemistry

TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

10 results in Keywords: transition metal chemistry