相关论文: Learning Interpolations between Boltzmann Densitie…

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an…

This notebook tutorial demonstrates a method for sampling Boltzmann distributions of lattice field theories using a class of machine learning models known as normalizing flows. The ideas and approaches proposed in arXiv:1904.12072,…

Rectified Flows learn ODE vector fields whose trajectories are straight between source and target distributions, enabling near one-step inference. We show that this straight-path objective conceals fundamental failure modes: under…

Simulation-free training frameworks have been at the forefront of the generative modelling revolution in continuous spaces, leading to large-scale diffusion and flow matching models. However, such modern generative models suffer from…

Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…

Coupling normalizing flows allow for fast sampling and density evaluation, making them the tool of choice for probabilistic modeling of physical systems. However, the standard coupling architecture precludes endowing flows that operate on…

We show that finite element discretizations of incompressible flow problems can be designed to ensure preservation/dissipation of kinetic energy not only globally but also locally. In the context of equal-order (piecewise-linear)…

In this paper, we study the polyatomic Boltzmann equation based on continuous internal energy, focusing on physically relevant collision kernels of the hard potentials type with integrable angular part. We establish three main results:…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…

Energy-based models (EBMs) are versatile density estimation models that directly parameterize an unnormalized log density. Although very flexible, EBMs lack a specified normalization constant of the model, making the likelihood of the model…

We present a general (i.e., independent of the underlying model) interpolation technique based on optimal transportation of Gaussian models for parametric advection-dominated problems. The approach relies on a scalar testing function to…

This paper studies a training method to jointly estimate an energy-based model and a flow-based model, in which the two models are iteratively updated based on a shared adversarial value function. This joint training method has the…

Many components of data analysis in high energy physics and beyond require morphing one dataset into another. This is commonly solved via reweighting, but there are many advantages of preserving weights and shifting the data points instead.…

Normalizing flows are a popular class of models for approximating probability distributions. However, their invertible nature limits their ability to model target distributions whose support have a complex topological structure, such as…

Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…

Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with…

We propose a simple, scalable algorithm for using stochastic interpolants to sample from unnormalized densities and for fine-tuning generative models. The approach, Tilt Matching, arises from a dynamical equation relating the flow matching…

The problem of energy conservation in the lattice Boltzmann method is solved. A novel model with energy conservation is derived from Boltzmann's kinetic theory. It is demonstrated that the full thermo-hydrodynamics pertinent to the…

We present the first proof of principle that normalizing flows can accurately learn the Boltzmann distribution of the fermionic Hubbard model - a key framework for describing the electronic structure of graphene and related materials.…