To exploit the data present in chemical literature for AI applications in chemistry, an expanded and reliable extraction pipeline is needed. AI-ready chemical databases broaden chemical space coverage and provide benchmarking and training sets for machine learning model development to drive innovation within the fiel...
Alexander K. Taylor, Jeehyun Hwang, Mihir Surve et al.· Journal of Chemical Informat...· 0 citations
This tutorial provides a unified introduction to modern generative modeling approaches for molecular generation, covering their theoretical foundations, algorithmic design, and practical considerations for molecular representations such as 1D SMILES strings, 2D molecular graphs, and 3D structures.
Ke-Han Guo, Yili Shen, Jeehyun Hwang et al.· Proceedings of the 32nd ACM...· 0 citations
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