相关论文: Equivariant Flows: sampling configurations for mul…

Systems biology relies on mathematical models that often involve complex and intractable likelihood functions, posing challenges for efficient inference and model selection. Generative models, such as normalizing flows, have shown…

We focus on the problem of efficient sampling and learning of probability densities by incorporating symmetries in probabilistic models. We first introduce Equivariant Stein Variational Gradient Descent algorithm -- an equivariant sampling…

Efficient sampling from high-dimensional and multimodal unnormalized probability distributions is a central challenge in many areas of science and machine learning. We focus on Boltzmann generators (BGs) that aim to sample the Boltzmann…

We contribute to the vastly growing field of machine learning for engineering systems by demonstrating that equivariant graph neural networks have the potential to learn more accurate dynamic-interaction models than their non-equivariant…

Approximations in computing model likelihoods with continuous normalizing flows (CNFs) hinder the use of these models for importance sampling of Boltzmann distributions, where exact likelihoods are required. In this work, we present Verlet…

We review Boltzmann machines and energy-based models. A Boltzmann machine defines a probability distribution over binary-valued patterns. One can learn parameters of a Boltzmann machine via gradient based approaches in a way that log…

Generative Adversarial Networks (GANs) can produce high-quality samples, but do not provide an estimate of the probability density around the samples. However, it has been noted that maximizing the log-likelihood within an energy-based…

Generative adversarial networks (GANs) and normalizing flows are both approaches to density estimation that use deep neural networks to transform samples from an uninformative prior distribution to an approximation of the data distribution.…

Normalizing flows transform a latent distribution through an invertible neural network for a flexible and pleasingly simple approach to generative modelling, while preserving an exact likelihood. We propose FlowGMM, an end-to-end approach…

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…

Graph generation has emerged as a critical task in fields ranging from drug discovery to circuit design. Contemporary approaches, notably diffusion and flow-based models, have achieved solid graph generative performance through constructing…

Estimating density ratios between pairs of intractable data distributions is a core problem in probabilistic modeling, enabling principled comparisons of sample likelihoods under different data-generating processes across conditions and…

Normalizing flows model probability distributions through an expressive tractable density. They transform a simple base distribution, such as a Gaussian, through a sequence of invertible functions, which are referred to as layers. These…

We present a generative model that is defined on finite sets of exchangeable, potentially high dimensional, data. As the architecture is an extension of RealNVPs, it inherits all its favorable properties, such as being invertible and…

We show that the spatially homogeneous Boltzmann equation evolves as the gradient flow of the entropy with respect to a suitable geometry on the space of probability measures which takes the collision process into account. This gradient…

Studying potential BSM effects at the precision frontier requires accurate transfer of information from low-energy measurements to high-energy BSM models. We propose to use normalising flows to construct likelihood functions that achieve…

Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates in an active learning context, with a training objective that makes them approximately sample in proportion to a given reward…

The Boltzmann model for the random generation of "decomposable" combinatorial structures is a set of techniques that allows for efficient random sampling algorithms for a large class of families of discrete objects. The usual requirement of…

Boltzmann sampling is commonly used to uniformly sample objects of a particular size from large combinatorial sets. For this technique to be effective, one needs to prove that (1) the sampling procedure is efficient and (2) objects of the…

We introduce manifold-learning flows (M-flows), a new class of generative models that simultaneously learn the data manifold as well as a tractable probability density on that manifold. Combining aspects of normalizing flows, GANs,…