Related papers: Coarse-Grained Boltzmann Generators
Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for equilibrium sampling in condensed-phase systems…
Molecular graph generation (MGG) is essentially a multi-class generative task, aimed at predicting categories of atoms and bonds under strict chemical and structural constraints. However, many prevailing diffusion paradigms learn to regress…
Focusing on the grand-canonical extension of the ordinary restricted Boltzmann machine, we suggest an energy-based model for feature extraction that uses a layer of hidden units with varying size. By an appropriate choice of the chemical…
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…
Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this…
Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale…
Born-rule generative modeling, a central task in quantum machine learning, seeks to learn probability distributions that can be efficiently sampled by measuring complex quantum states. One hope is for quantum models to efficiently capture…
Diffusion models have shown promising potential for advancing Boltzmann Generators. However, two critical challenges persist: (1) inherent errors in samples due to model imperfections, and (2) the requirement of hundreds of functional…
We utilize connections between molecular coarse-graining approaches and implicit generative models in machine learning to describe a new framework for systematic molecular coarse-graining (CG). Focus is placed on the formalism encompassing…
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output, while removing the degrees of…
Coarse-grained molecular dynamics often sacrifices accuracy and transferability for computational efficiency, but the use of machine learned potentials is helping coarse-grained models attain performance on par with atomistic molecular…
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…
Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…
We present a theoretical analysis of Gaussian-binary restricted Boltzmann machines (GRBMs) from the perspective of density models. The key aspect of this analysis is to show that GRBMs can be formulated as a constrained mixture of…
Flow-based generative models have been employed for sampling the Boltzmann distribution, but their application to high-dimensional systems is hindered by the significant computational cost of obtaining the Jacobian of the flow. To overcome…
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by reducing the unnecessary degrees of freedom of the fine-grained (FG) system while recapitulating major structural correlations. Unlike structural…
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…
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…
Generative modeling with machine learning has provided a new perspective on the data-driven task of reconstructing quantum states from a set of qubit measurements. As increasingly large experimental quantum devices are built in…
The large time and length scales and, not least, the vast number of particles involved in industrial-scale simulations inflate the computational costs of the Discrete Element Method (DEM) excessively. Coarse grain models can help to lower…