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8 results in Authors: Andrew D White

Theoretical and Computational Chemistry

Working Paper

Explaining molecular properties with natural language

Heta A. Gandhi, Andrew D. White

Version 3 posted 03 October 2022

2,496

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Theoretical and Computational Chemistry

Working Paper

Neural potentials of proteins extrapolate beyond training data

Geemi P. Wellawatte, Glen M. Hocky, Andrew D. White

Version 3 posted 04 May 2023

1,048

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Theoretical and Computational Chemistry

Working Paper

Why does that molecule smell?

Aditi Seshadri, Heta A. Gandhi, Geemi P. Wellawatte, Andrew D. White

Version 1 posted 08 December 2022

2,321

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Theoretical and Computational Chemistry

Working Paper

Assessment of chemistry knowledge in large language models that generate code

Andrew D. White, Glen M. Hocky, Heta A. Gandhi, Mehrad Ansari, Sam Cox, Geemi P. Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J. Peña Ccoa

Version 2 posted 12 December 2022

3,749

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Theoretical and Computational Chemistry

Review

A Perspective on Explanations of Molecular Prediction Models

Geemi P. Wellawatte, Heta A. Gandhi, Aditi Seshadri, Andrew D. White

Version 1 posted 09 December 2022

1,406

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Theoretical and Computational Chemistry

Working Paper

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

Version 2 posted 06 September 2021

2,516

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Analytical Chemistry

Working Paper

STRUCTURE CONFIRMATION, REACTIVITY, BACTERIAL MUTAGENICITY AND QUANTIFICATION OF 2,2,4-TRIBROMO-5-HYDROXYCYCLOPENT-4-ENE-1,3-DIONE IN DRINKING WATER

Davide Ciccarelli, Ben Lancaster, D. Christopher Braddock, Matteo Calvaresi, Miroslav Mišík, Siegfried Knasmuller, Edoardo Jun Mattioli, Francesco Zerbetto, Andrew J.P. White, Tim Marczylo, Timothy W. Gant, Leon Barron

Version 2 posted 17 May 2024

159

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Organic Chemistry

Working Paper

Total synthesis of a peptide diatom sex pheromone bearing an unusual sulfated aspartic acid

Andrew M. White, Brett D. Schwartz, Michael G. Gardiner, Lara R. Malins

Version 2 posted 30 May 2024

685

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8 results in Andrew D White in Authors: Andrew D White

Explaining molecular properties with natural language

Neural potentials of proteins extrapolate beyond training data

Why does that molecule smell?

Assessment of chemistry knowledge in large language models that generate code

A Perspective on Explanations of Molecular Prediction Models

Model agnostic generation of counterfactual explanations for molecules

STRUCTURE CONFIRMATION, REACTIVITY, BACTERIAL MUTAGENICITY AND QUANTIFICATION OF 2,2,4-TRIBROMO-5-HYDROXYCYCLOPENT-4-ENE-1,3-DIONE IN DRINKING WATER

Total synthesis of a peptide diatom sex pheromone bearing an unusual sulfated aspartic acid

8 results in Authors: Andrew D White