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

Benno Kaech, Luis Wyss, Karsten Borgwardt, Gianvito Grasso

Keywords: Molecular Generation, Discrete Flow

TL;DR: discrete flow model that iteratively refines random tokens to fragmented SMILES, achieving competitive results in various drug discovery tasks.

Submission Number: 6