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Scalable and Generalizable Analog Design via Learning Medicinal Chemistry Intuition from Matched Molecular Pair Transformations

Hao-Wei Pang, Peter Zhiping Zhang, Bo Pan 0009, Liang Zhao 0002, Xiang Yu, Liying Zhang. Scalable and Generalizable Analog Design via Learning Medicinal Chemistry Intuition from Matched Molecular Pair Transformations. Journal of Chemical Information and Computer Sciences, 66(15):8908-8922, 2026. [doi]

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