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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…
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…
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…