Transferable Boltzmann Generators

Leon Klein, Frank Noe

Keywords: Boltzmann Generators, Normalizing Flows, Sampling Problem, Flow Matching, Molecular Dynamics

TL;DR: We introduce transferable Boltzmann Generators that allow efficient sampling on unseen small peptide systems

Abstract:

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 that addresses this issue by learning a transformation via a normalizing flow from a simple prior distribution to the target Boltzmann distribution of interest. Recently, flow matching has been employed to train Boltzmann Generators for small molecular systems in Cartesian coordinates. We extend this work and propose a first framework for Boltzmann Generators that are transferable across chemical space, such that they predict zero-shot Boltzmann distributions for test molecules without being retraining for these systems. These transferable Boltzmann Generators allow approximate sampling from the target distribution of unseen systems, as well as efficient reweighting to the target Boltzmann distribution. The transferability of the proposed framework is evaluated on dipeptides, where we show that it generalizes efficiently to unseen systems.
Furthermore, we demonstrate that our proposed architecture enhances the efficiency of Boltzmann Generators trained on single molecular systems.

Primary Area: Machine learning for physical sciences (for example: climate, physics)

Submission Number: 17141