Generative Learning
Generative learning in chemistry allows the prediction of new molecules based on the models build e.g. for properties of a known set of molecules. This allows for example the automated design of new catalysts with improved properties. Approaches to generative learning explored in C-CAS include genetic algorithms in CoDECs and the use of large language models (LLMs).
Publications
Boiko, D.A., MacKnight, R., Kline, B. and Gomes, G., 2023. Autonomous chemical research with large language models. Nature, 624(7992), 570-578. doi: 10.1038/s41586-023-06792-0
Guo, Z., Yu, W., Zhang, C., Jiang, M. and Chawla, N.V. GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. Proc. 29th ACM Intl. Conf. Inf. Knowl. Manag. 2020, 435-443. https://dl.acm.org/doi/10.1145/3340531.3411981
Guo, Taicheng, Kehan Guo, Zhengwen Liang, Zhichun Guo, Nitesh V. Chawla, Olaf Wiest, and Xiangliang Zhang. "What can GPT models do in chemistry? A comprehensive benchmark on eight tasks." NeurIPS 2023, accepted. https://doi.org/10.48550/arXiv.2305.18365