Authors
Pratyush Tiwary, Lukas Herron, Richard John, Suemin Lee, Disha Sanwal, Ruiyu Wang
Published in
Proceedings of the National Academy of Sciences of the United States of America. Volume 122. Issue 41. Pages e2415655121. Oct 14, 2025. Epub Oct 06, 2025.
Abstract
The recent surge in generative AI has introduced exciting possibilities for computational chemistry. Generative AI methods have made significant progress in sampling molecular structures across chemical species, developing force fields, and speeding up simulations. This Perspective offers a structured overview, beginning with the fundamental theoretical concepts in both generative AI and computational chemistry. It then covers widely used generative AI methods, including autoencoders, generative adversarial networks, reinforcement learning, flow models, and language models, and highlights their selected applications in diverse areas including force field development, and protein/RNA structure prediction. A key focus is on the challenges these methods face before they become truly predictive, particularly in predicting emergent chemical phenomena. We believe that the ultimate goal of a simulation method or theory is to predict phenomena not seen before and that generative AI should be subject to these same standards before it is deemed useful for chemistry. We suggest that to overcome these challenges, future AI models need to integrate core chemical principles, especially from statistical mechanics.
PMID:
41052337
Bibliographic data and abstract were imported from PubMed on 07 Oct 2025.
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