arxivstat.MLcs.LG2026-07-21
Boltzmann-Expected Molecular Design with Decoupled Annealing Flows
Selma Moqvist, Richard Beckmann, Ross Irwin, Rocío Mercado, Simon Olsson
Most 3D properties relevant to molecular design, including free energies and shape descriptors, are $\textit{expectations}$ over the Boltzmann distribution over 3D configurations of a molecular graph. However, existing property-guided generative models tie each property to a sing…