3 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…
physics.comp-ph2026
Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained Models
Vahid Nateghi, Lara Neureither, Selma Moqvist +3
Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work prese…
physics.chem-ph2024
Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics
Selma Moqvist, Weilong Chen, Mathias Schreiner +2
Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In t…