Molecular BiologybioRxivPreprint
INTERPOLATION-BASED CONDITIONING OF FLOW MATCHING MODELS FOR BIOISOSTERIC LIGAND DESIGN
Yael Ziv, Martin Buttenschoen, Lukas Scheiblerger…·Charlotte Mary Deane
The paper introduces two conditioning strategies for flow-matching models to generate bioisosteric 3D molecules without retraining, demonstrating effectiveness on drug-relevant tasks.