| Model agnostic generation of counterfactual explanations for molecules GP Wellawatte, A Seshadri, AD White Chemical science 13 (13), 3697-3705, 2022 | 88 | 2022 |
| Assessment of chemistry knowledge in large language models that generate code AD White, GM Hocky, HA Gandhi, M Ansari, S Cox, GP Wellawatte, ... Digital Discovery 2 (2), 368-376, 2023 | 50 | 2023 |
| Graph neural network based coarse-grained mapping prediction Z Li, GP Wellawatte, M Chakraborty, HA Gandhi, C Xu, AD White Chemical science 11 (35), 9524-9531, 2020 | 45 | 2020 |
| A perspective on explanations of molecular prediction models GP Wellawatte, HA Gandhi, A Seshadri, AD White Journal of Chemical Theory and Computation 19 (8), 2149-2160, 2023 | 19 | 2023 |
| Neural potentials of proteins extrapolate beyond training data GP Wellawatte, GM Hocky, AD White The Journal of Chemical Physics 159, 085103, 2023 | 9 | 2023 |
| Do large language models know chemistry? AD White, GM Hocky, HA Gandhi, M Ansari, S Cox, GP Wellawatte, ... | 8 | 2022 |
| Hoomd-tf: Gpu-accelerated, online machine learning in the hoomd-blue molecular dynamics engine R Barrett, M Chakraborty, D Amirkulova, H Gandhi, G Wellawatte, A White Journal of Open Source Software 5 (51), 2020 | 5 | 2020 |
| Extracting human interpretable structure-property relationships in chemistry using XAI and large language models GP Wellawatte, P Schwaller arXiv preprint arXiv:2311.04047, 2023 | 2 | 2023 |
| Why does that molecule smell? A Seshadri, HA Gandhi, GP Wellawatte, AD White | 2 | 2022 |
| Correction: Graph neural network based coarse-grained mapping prediction Z Li, GP Wellawatte, M Chakraborty, HA Gandhi, C Xu, AD White Chemical Science 12 (35), 11922-11922, 2021 | | 2021 |
| Theory and application of graph neural networks for molecular modeling G Wellawatte, Z Yang, A White 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
Andrew D. WhiteUniversity of RochesterVerified email at rochester.edu
