相关论文: Temperature-Annealed Boltzmann Generators

We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…

We introduce a conditional pseudo-reversible normalizing flow for constructing surrogate models of a physical model polluted by additive noise to efficiently quantify forward and inverse uncertainty propagation. Existing surrogate modeling…

We propose ratio divergence (RD) learning for discrete energy-based models, a method that utilizes both training data and a tractable target energy function. We apply RD learning to restricted Boltzmann machines (RBMs), which are a minimal…

Machine learning algorithms often take inspiration from established results and knowledge from statistical physics. A prototypical example is the Boltzmann machine algorithm for supervised learning, which utilizes knowledge of classical…

Machine learning methods are powerful in distinguishing different phases of matter in an automated way and provide a new perspective on the study of physical phenomena. We train a Restricted Boltzmann Machine (RBM) on data constructed with…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Learning to sample from complex unnormalized distributions is a fundamental challenge in computational physics and machine learning. While score-based and variational methods have achieved success in continuous domains, extending them to…

We present here two novel algorithms for simulated tempering simulations, which break detailed balance condition (DBC) but satisfy the skewed detailed balance to ensure invariance of the target distribution. The irreversible methods we…

We present a method to design driving protocols that achieve fast thermal equilibration of a system of interest using techniques inspired by machine learning training algorithms. For example, consider a Brownian particle manipulated by…

It is a long-standing challenge to accurately and efficiently compute thermodynamic quantities of many-body systems at thermal equilibrium. The conventional methods, e.g., Markov chain Monte Carlo, require many steps to equilibrate. The…

A novel pedagogical technique is presented that can be used in the undergraduate (UG) class to formulate a relativistically extended Kinetic Theory of Gases and thermal speed distribution, while assuming the basic thermal symmetry arguments…

We propose in this paper a novel approach to tackle the problem of mode collapse encountered in generative adversarial network (GAN). Our idea is intuitive but proven to be very effective, especially in addressing some key limitations of…

For open quantum systems coupled to a thermal bath at inverse temperature $\beta$, it is well known that under the Born-, Markov-, and secular approximations the system density matrix will approach the thermal Gibbs state with the bath…

We show that deliberately breaking detailed balance in generative diffusion processes can accelerate the reverse process without changing the stationary distribution. Considering the Ornstein--Uhlenbeck process, we decompose the dynamics…

The generation of conformers has been a long-standing interest to structural chemists and biologists alike. A subset of proteins known as intrinsically disordered proteins (IDPs) fail to exhibit a fixed structure and, therefore, must also…

We consider the problem of inferring the probability distribution of flux configurations in metabolic network models from empirical flux data. For the simple case in which experimental averages are to be retrieved, data are described by a…

Sampling molecular conformations from the Boltzmann distribution is essential for computational chemistry, but iterative diffusion methods are prohibitively slow. Drifting Models offer one-step generation, yet their equilibrium matches the…

We consider planar Coulomb systems consisting of a large number $n$ of repelling point charges in the low temperature regime, where the inverse temperature $\beta$ grows at least logarithmically in $n$ as $n \longrightarrow \infty$, i.e.,…

Boltzmann Machines constitute a class of neural networks with applications to image reconstruction, pattern classification and unsupervised learning in general. Their most common variants, called Restricted Boltzmann Machines (RBMs) exhibit…

The non-uniform surface temperature distribution of rotating active stars is routinely mapped with the Doppler Imaging technique. Inhomogeneities in the surface produce features in high-resolution spectroscopic observations that shift in…