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Theoretical and Computational Chemistry

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Geemi P. Wellawatte

5 results in Authors: Geemi P. Wellawatte

Theoretical and Computational Chemistry

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

1,380

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1

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Theoretical and Computational Chemistry

Why does that molecule smell?

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

Version 1 posted 08 December 2022

2,202

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1

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Theoretical and Computational Chemistry

Neural potentials of proteins extrapolate beyond training data

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

Version 3 posted 04 May 2023

1,027

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1

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Theoretical and Computational Chemistry

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

Version 2 posted 06 September 2021

2,499

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1

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Theoretical and Computational Chemistry

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

3,712

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1

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