2 papers
stat.ML2026
Boltzmann-Expected Molecular Design with Decoupled Annealing Flows
Selma Moqvist, Richard Beckmann, Ross Irwin +2
Most 3D properties relevant to molecular design, including free energies and shape descriptors, are over the Boltzmann distribution over 3D configurations o…
cs.LG2026
QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space
Pablo MartÃnez Crespo, Stefano Ribes, Martin Rahm +6
Atomic properties such as partial charges or multipoles encode chemically meaningful information that can inform downstream molecular property prediction, but their evaluation as m…