White, Andrew D.

Augmenting large language models with chemistry tools

M. Bran, A., Cox, S., Schilter, O., Baldassari, C., White, A. D., & Schwaller, P. (2024) · Nature Machine Intelligence

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 794

A review of large language models and autonomous agents in chemistry

Ramos, M. C., Collison, C. J., & White, A. D. (2025) · Chemical Science

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 274

14 examples of how LLMs can transform materials science and chemistry: A reflection on a large language model hackathon

Jablonka, K. M., Ai, Q., Al-Feghali, A., Badhwar, S., Bocarsly, J. D., Bran, A. M., Bringuier, S., Brinson, L. C., Choudhary, K., Circi, D., et al. (2023) · Digital Discovery

Machine Learning in Materials ScienceArtificial Intelligence Applications

Cited by 218

Model agnostic generation of counterfactual explanations for molecules

Wellawatte, G. P., Seshadri, A., & White, A. D. (2022) · Chemical Science

Explainable Artificial Intelligence (XAI)Computational Drug Discovery Methods

Cited by 143

PaperQA: Retrieval-Augmented Generative Agent for Scientific Research

Lála, J., O'Donoghue, O., Shtedritski, A., Cox, S., Rodriques, S. G., & White, A. D. (2023) · arXiv

Topic ModelingInformation Retrieval and Search Behavior

Cited by 55

Language agents achieve superhuman synthesis of scientific knowledge

Skarlinski, M. D., Cox, S., Laurent, J. M., Braza, J. D., Hinks, M., Hammerling, M. J., Ponnapati, M., Rodriques, S. G., & White, A. D. (2024) · arXiv

Topic ModelingInformation Retrieval and Search Behavior

Cited by 49

Robin: A multi-agent system for automating scientific discovery

Ghareeb, A. E., Chang, B., Mitchener, L., Yiu, A., Szostkiewicz, C. J., Laurent, J. M., Razzak, M. T., White, A. D., Hinks, M. M., & Rodriques, S. G. (2025) · arXiv

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 9