Related papers: Renormalization Group-Motivated Learning
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…
Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
We explore how minimal neural networks can invert the renormalization group (RG) coarse-graining procedure in the two-dimensional Ising model, effectively ``dreaming up'' microscopic configurations from coarse-grained states. This task -…
Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…
We formally introduce a class of models inspired by renormalization group (RG) theory, built on additive hierarchical expansions analogous to those appearing in functional ANOVA and mixed-effects models. Like ReLU convolutional neural…
At low energies, the microscopic characteristics and changes of physical systems as viewed at different distance scales are described by universal scale invariant properties investigated by the Renormalization Group (RG) apparatus, an…
We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…
We present a data-driven machine-learning approach for modeling space-time socioeconomic dynamics. Through coarse-graining fine-scale observations, our modeling framework simplifies these complex systems to a set of tractable mechanistic…
Renormalization group (RG) methods, which model the way in which the effective behavior of a system depends on the scale at which it is observed, are key to modern condensed-matter theory and particle physics. We compare the ideas behind…
We introduce an efficient algorithm for reducing bond dimensions in an arbitrary tensor network without changing its geometry. The method is based on a novel, quantitative understanding of local correlations in a network. Together with a…
Coarse-graining or model reduction is a term describing a range of approaches used to extend the time-scale of molecular simulations by reducing the number of degrees of freedom. In the context of molecular simulation, standard…
In this paper, we focus on the interpretability of deep neural network. Our work is motivated by the renormalization group (RG) in statistical mechanics. RG plays the role of a bridge connecting microscopical properties and macroscopic…
We propose a novel coarse graining tensor renormalization group method based on the higher-order singular value decomposition. This method provides an accurate but low computational cost technique for studying both classical and quantum…
Discretization of continuous stochastic processes is needed to numerically simulate them or to infer models from experimental time series. However, depending on the nature of the process, the same discretization scheme, if not accurate…
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-Graining (CG) models are low resolution approximation of high resolution models, such as all-atomic (AA) models. An effective CG model is expected to reproduce equilibrium values of sufficient physical quantities of its AA model,…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…
The renormalization group (RG) constitutes a fundamental framework in modern theoretical physics. It allows the study of many systems showing states with large-scale correlations and their classification in a relatively small set of…