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6 results in Authors: Andrew D. White

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

905

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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

1,325

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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

2,428

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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

1,552

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Theoretical and Computational Chemistry

Working Paper

Explaining molecular properties with natural language

Heta A. Gandhi, Andrew D. White

Version 3 posted 03 October 2022

2,174

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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

3,239

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6 results in Andrew D. White in Authors: Andrew D. White

Neural potentials of proteins extrapolate beyond training data

A Perspective on Explanations of Molecular Prediction Models

Model agnostic generation of counterfactual explanations for molecules

Why does that molecule smell?

Explaining molecular properties with natural language

Assessment of chemistry knowledge in large language models that generate code

6 results in Authors: Andrew D. White