arXiv Machine Learning August 4, 2026 By Benno Kaech, Luis Wyss, Karsten Borgwardt, Gianvito Grasso

Refine Drugs, Don't Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery

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arXiv:2509. 26405v2 Announce Type: replace Abstract: We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules.

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