arXiv cs.LG
· Papers
Refine Drugs, Don't Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery
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. The model learns to transform a uniform source over all possible tokens into the