3 papers
stat.ML2024
Transferable Boltzmann Generators
Leon Klein, Frank Noé
The generation of equilibrium samples of molecular systems has been a long-standing problem in statistical physics. Boltzmann Generators are a generative machine learning method th…
q-bio.BM2024
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling
Julian Cremer, Tuan Le, Frank Noé +2
The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. H…
physics.chem-ph2024
An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
P. Bernát Szabó, Zeno Schätzle, Mike T. Entwistle +1
We introduce several improvements to the penalty-based variational quantum Monte Carlo (VMC) algorithm for computing electronic excited states of Entwistle [M. T.…