arXiv stat.ML
· Papers
Boltzmann-Expected Molecular Design with Decoupled Annealing Flows
arXiv:2607.19519v1 Announce Type: new Abstract: 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 t