5 papers
Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics
Juan Viguera Diez, Mathias Schreiner, Simon Olsson
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations…
DANRA: The Kilometer-Scale Danish Regional Atmospheric Reanalysis
Xiaohua Yang, Carlos Peralta, Bjarne Amstrup +7
The DANish regional atmospheric ReAnalysis (DANRA) is a novel high-resolution (2.5 km) reanalysis dataset covering Denmark and its surrounding regions over a 34-year period (1990-2…
Minimum-Excess-Work Guidance
Christopher Kolloff, Tobias Höppe, Emmanouil Angelis +4
We propose a regularization framework inspired by thermodynamic work for guiding pre-trained probability flow generative models (e.g., continuous normalizing flows or diffusion mod…
Boltzmann priors for Implicit Transfer Operators
Juan Viguera Diez, Mathias Schreiner, Ola Engkvist +1
Accurate prediction of thermodynamic properties is essential in drug discovery and materials science. Molecular dynamics (MD) simulations provide a principled approach to this task…
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…