相关论文: SE(3) Equivariant Augmented Coupling Flows

In the past, normalizing generative flows have emerged as a promising class of generative models for natural images. This type of model has many modeling advantages: the ability to efficiently compute log-likelihood of the input data, fast…

Computational methods for learning to sample from the Boltzmann distribution -- where the target distribution is known only up to an unnormalized energy function -- have advanced significantly recently. Due to the lack of explicit target…

Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

In this article we study both left-invariant (convection-)diffusions and left-invariant Hamilton-Jacobi equations on the space SE(3)/({0} \times SO(2)) of 3D-positions and orientations naturally embedded in the group SE(3) of 3D-rigid body…

Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Because evaluating the energy function is often costly, a…

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…

Deep generative models have recently garnered significant attention across various fields, from physics to chemistry, where sampling from unnormalized Boltzmann-like distributions represents a fundamental challenge. In particular,…

Novel and high-performance medical image classification pipelines are heavily utilizing ensemble learning strategies. The idea of ensemble learning is to assemble diverse models or multiple predictions and, thus, boost prediction…

Normalizing flow is a generative modeling approach with efficient sampling. However, Flow-based models suffer two issues: 1) If the target distribution is manifold, due to the unmatch between the dimensions of the latent target distribution…

We present a pseudo-reversible normalizing flow method for efficiently generating samples of the state of a stochastic differential equation (SDE) with different initial distributions. The primary objective is to construct an accurate and…

This work presents gauge-equivariant architectures for flow-based sampling in fermionic lattice field theories using pseudofermions as stochastic estimators for the fermionic determinant. This is the default approach in state-of-the-art…

We define a class of machine-learned flow-based sampling algorithms for lattice gauge theories that are gauge-invariant by construction. We demonstrate the application of this framework to U(1) gauge theory in two spacetime dimensions, and…

Denoising generative models, such as diffusion and flow-based models, produce high-quality samples but require many denoising steps due to discretization error. Flow maps, which estimate the average velocity between timesteps, mitigate this…

The simulation of geometrically resolved rigid particles in a fluid relies on coupling algorithms to transfer momentum both ways between the particles and the fluid. In this article, the fluid flow is modeled with a parallel Lattice…

Complex systems are often described with competing models. Such divergence of interpretation on the system may stem from model fidelity, mathematical simplicity, and more generally, our limited knowledge of the underlying processes.…

We present a novel generative modeling method called diffusion normalizing flow based on stochastic differential equations (SDEs). The algorithm consists of two neural SDEs: a forward SDE that gradually adds noise to the data to transform…

Normalizing flows provide an elegant method for obtaining tractable density estimates from distributions by using invertible transformations. The main challenge is to improve the expressivity of the models while keeping the invertibility…

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In…

Modeling sets is an important problem in machine learning since this type of data can be found in many domains. A promising approach defines a family of permutation invariant densities with continuous normalizing flows. This allows us to…