Search

Categories

Theoretical and Computational Chemistry

(6)

Content Types

Review

(1)

Working Paper

(5)

Published Date

Last 3 years

(6)

Last 12 months

(5)

Last 6 months

(1)

Keywords

Authors

Andrew D. White

6 results in Authors: Andrew D. White

Theoretical and Computational Chemistry

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

2,352

Downloads

1

Citations

Theoretical and Computational Chemistry

Explaining molecular properties with natural language

Heta A. Gandhi, Andrew D. White

1,788

Downloads

4

Citations

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

2,767

Downloads

Theoretical and Computational Chemistry

Neural potentials of proteins extrapolate beyond training data

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

707

Downloads

Theoretical and Computational Chemistry

A Perspective on Explanations of Molecular Prediction Models

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

1,258

Downloads

1

Citations

Theoretical and Computational Chemistry

Why does that molecule smell?

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

1,031

Downloads

1

Citations