Reactive Flux Matching: Mechanism Discovery and Adaptive Sampling of Rare Events

We introduce Flux Matching, a new paradigm for generative modeling that generalizes existing score-based models to a broader family of vector fields that need not be conservative. Rather than requiring the model to equal the data score, the Flux Matching objective imposes a weaker condition that admits infinitely many vector fields whose stationary distribution is the data. This flexibility enables a class of generative models that cannot be learned under score matching, in which inductive biases, structural priors, and properties of the dynamics can be directly imposed or optimized. We show that Flux Matching performs strongly on high-dimensional image datasets and, more importantly, that our added freedom unlocks a range of applications including faster sampling, interpretable and mechanistic models, and dynamics that encode directed dependencies between variables. More broadly, Flux Matching opens a new dimension in generative modeling by turning the vector field itself into a design choice rather than a fixed target. Code is available at https://github.com/peterpaohuang/flux_matching.

Sampling the free energy surface, namely, the distribution of collective variables (CVs), is a crucial problem in statistical physics, as it underpins a better understanding of chemical reactions and conformational transitions. Traditional methods for free energy surface sampling involve simulation in high-dimensional configuration space and projecting the resulting configurations onto the CV space. To reduce the computational costs of such sampling, we propose FES-FM, a reduced flow matching (FM) method for free energy sampling (FES). We train a dynamical transport map in the CV space, thereby enabling direct sampling of the free energy surface. For many-particle systems, we construct a prior distribution based on the Hessian at a local minimum of the potential, which ensures both rotation-translation invariance and physically meaningful configurations. We evaluate the proposed method across a variety of potential functions and collective variables. Comparative experiments demonstrate that our approach drastically reduces computational costs while delivering superior accuracy per unit sampling time.

Flow matching models generate samples by numerically integrating a learned velocity field, with each integration step requiring a neural network evaluation. Fast generation therefore requires using a small fixed evaluation budget effectively: the key question is not only how to integrate the flow, but where the sampler should spend its steps. We propose SharpEuler, a training-free sampler that profiles a pretrained model offline by estimating where the learned velocity field changes most rapidly along calibration trajectories. This finite-difference estimate defines a solver-aware sharpness profile, which is smoothed and converted by a quantile transform into a timestep grid for any desired inference budget. At test time, sampling remains ordinary Euler integration with the same number of model evaluations as a uniform schedule. We justify SharpEuler using three principles: a numerical principle identifying trajectory acceleration as the leading source of Euler discretization error, a variational principle deriving sharpness-based power-law timestep densities, and a statistical guarantee showing that the finite-sample calibrated sampler is stable at the terminal distribution level. Our experiments show that SharpEuler improves sample quality at fixed budgets, reducing inter-mode leakage and increasing mode coverage.