Toward Closed-loop Molecular Discovery via Language Model, Property Alignment and Strategic Search

ArXi:2512.09566v3 Announce Type: replace Drug discovery is a time-consuming and expensive process, with traditional high-throughput and docking-based virtual screening hampered by low success rates and limited scalability. Recent advances in generative modelling, including autoregressive, diffusion, and flow-based approaches, have enabled de novo ligand design beyond the limits of enumerative screening.