2026 07 Molecule Design

A new paper Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization, joint work with Jon and the group of Xia Ning (Ohio State University), is available here. In this work, we study structure-based drug design, and propose a diffusion framework that generates ligands optimized jointly for predicted binding affinity and favorable ADMET properties.