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Excitement at the prospect of using data-driven generative models to sample configurational ensembles of biomolecular systems stems from the extraordinary success of these models on a diverse set of high-dimensional sampling tasks. Unlike…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

We propose a scheme to calibrate the internal parameters of a quantum annealer to obtain well-approximated samples for training a restricted Boltzmann machine (RBM). Empirically, samples from quantum annealers obey the Boltzmann…

We investigate the conformal algebra on the fuzzy sphere, and in particular the generators of translations and special conformal transformations which are emergent symmetries in the infinite IR but are broken along the RG flow. We show how…

Generating a Boltzmann distribution in high dimension has recently been achieved with Normalizing Flows, which enable fast and exact computation of the generated density, and thus unbiased estimation of expectations. However, current…

Sampling from unnormalized probability densities is a central challenge in computational science. Boltzmann generators are generative models that enable independent sampling from the Boltzmann distribution of physical systems at a given…

We pursue an early stopping technique that helps Gaussian Restricted Boltzmann Machines (GRBMs) to gain good natural image representations in terms of overcompleteness and data fitting. GRBMs are widely considered as an unsuitable model for…

Restricted Boltzmann Machines (RBMs) and models derived from them have been successfully used as basic building blocks in deep artificial neural networks for automatic features extraction, unsupervised weights initialization, but also as…

Methodologies for training machine learning potentials (MLPs) to quantum-mechanical simulation data have recently seen tremendous progress. Experimental data has a very different character than simulated data, and most MLP training…

Efficient sampling of unnormalized probability densities such as the Boltzmann distribution of molecular systems is a longstanding challenge. Next to conventional approaches like molecular dynamics or Markov chain Monte Carlo, variational…

Restricted Boltzmann machines (RBMs) are energy-based models analogous to the Ising model and are widely applied in statistical machine learning. The standard inverse Ising problem with a complete dataset requires computing both data and…

Sampling physical systems with rough energy landscapes is hindered by rare events and metastable trapping. While Boltzmann generators already offer a solution, their reliance on the reverse Kullback--Leibler divergence frequently induces…

Restricted Boltzmann Machines (RBMs) are one of the fundamental building blocks of deep learning. Approximate maximum likelihood training of RBMs typically necessitates sampling from these models. In many training scenarios, computationally…

The paper by No\'e et al. [F. No\'e, S. Olsson, J. K\"ohler and H. Wu, Science, 365:6457 (2019)] introduced the concept of Boltzmann Generators (BGs), a deep generative model that can produce unbiased independent samples of many-body…

Boltzmann machines (BMs) are powerful energy-based generative models, but their heavy training cost has largely confined practical use to Restricted BMs (RBMs) trained with an efficient learning method called contrastive divergence. More…

A restricted Boltzmann machine (RBM) is an undirected graphical model constructed for discrete or continuous random variables, with two layers, one hidden and one visible, and no conditional dependency within a layer. In recent years, RBMs…

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

The Restricted Boltzmann Machine (RBM) is one of the simplest generative neural networks capable of learning input distributions. Despite its simplicity, the analysis of its performance in learning from the training data is only well…

Restricted Boltzmann machines (RBM) are generative models capable to learn data with a rich underlying structure. We study the teacher-student setting where a student RBM learns structured data generated by a teacher RBM. The amount of…

The Boltzmann distribution of a protein provides a roadmap to all of its functional states. Normalizing flows are a promising tool for modeling this distribution, but current methods are intractable for typical pharmacological targets; they…