AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-23
Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules
Most 3D molecular generators take molecular size as a fixed input rather than generating it. This two-stage method samples a fixed-dimensional latent vector with flow matching, then uses an autoregressive Transformer to determine size, atom types, coordinates and chemical attributes. On PCQM4Mv2 it produced 87.9% unique and novel molecules passing sanitization and PoseBusters checks, and for ten HOMO-LUMO gap targets it raised the DFT-verified hit rate within 0.1 eV from 25.0% to 52.4%.