GDML learns effective CG models from all-atom data.
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Data coarse graining improves model performance by filtering out less relevant features.
Efficient algorithms learn from coarse labels instead of fine grained ones.
New framework embeds physics in coarse-grained models without big data.
Study on estimating Gaussian mean from coarse data, resolving identifiability and computational efficiency questions.
Study semi-coarse spaces' homotopy and homology, extending coarse geometry.
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 computationally expensive simulations is the definition of coarse-grained molecular models.…
Novel coarse extrinsic curvature for Riemannian submanifolds.
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 probabilistic coarse-to-fine map. This corresponds to a directed probabilistic model wher…
We define a notion of free product for coarse spaces that generalizes the corresponding notion of a free product for groups. We show that free products preserve coarse properties such as coarse property C, finite coarse decomposition complexity, and coarse property A. We also give an upper bound estimate on the dimensi…
Defines coarse cohomology of space complements, proving new duality results.
For every strong coarse homology theory we construct a coarse assembly map as a natural transformation between coarse homology theories. We provide various conditions implying that this assembly map is an equivalence. These results generalize known results for the analytic coarse assembly map for K-homology to general …
In this article, we introduce the notion of a functor on coarse spaces being coarsely excisive- a coarse analogue of the notion of a functor on topological spaces being excisive. Further, taking cones, a coarsely excisive functor yields a topologically excisive functor, and for coarse topological spaces there is an ass…
We introduce large scale analogues of topological monotone and light maps, which we call coarsely monotone and coarsely light maps respectively. We show that these two classes of maps constitute a factorization system on the coarse category. We also show how coarsely monotone maps arise from a reflection in a similar w…
Interprets coarse symbol and index classes for Callias type operators.
The coarse category was established by Roe to distill the salient features of the large-scale approach to metric spaces and groups that was started by Gromov. In this paper, we use the language of coarse spaces to define coarse versions of asymptotic property C and decomposition complexity. We prove that coarse propert…
We show that coarse property C is preserved by finite coarse direct products. We also show that the coarse analog of Dydak's countable asymptotic dimension is equivalent to the coarse version of straight finite decomposition complexity and is therefore preserved by direct products.
In this note on coarse geometry we revisit coarse homotopy. We prove that coarse homotopy indeed is an equivalence relation, and this in the most general context of abstract coarse structures. We introduce (in a geometric way) coarse homotopy groups. The main result is that the coarse homotopy groups of cone of a compa…
We introduce a new variant of the coarse Baum-Connes conjecture designed to tackle coarsely disconnected metric spaces called the boundary coarse Baum-Connes conjecture. We prove this conjecture for many coarsely disconnected spaces that are known to be counterexamples to the coarse Baum-Connes conjecture. In particula…
Improves few-shot learning for hierarchical data using hyperbolic space.
New concept of coarse medians for higher rank symmetric spaces.
We introduce a notion of fibred coarse embedding into Hilbert space for metric spaces, which is a generalization of Gromov's notion of coarse embedding into Hilbert space. It turns out that a large class of expander graphs admit such an embedding. We show that the maximal coarse Baum-Connes conjecture holds for metric …
We propose a probabilistic model for refining coarse-grained spatial data by utilizing auxiliary spatial data sets. Existing methods require that the spatial granularities of the auxiliary data sets are the same as the desired granularity of target data. The proposed model can effectively make use of auxiliary data set…
The study explores ends in coarse homotopy of proper geodesic spaces.
Following Roe and others (see, e.g., [MR1451755]), we (re)develop coarse geometry from the foundations, taking a categorical point of view. In this paper, we concentrate on the discrete case in which topology plays no role. Our theory is particularly suited to the development of the_Roe (C*-)algebras_ C*(X) and their K…
Classifies homeomorphism groups of countable Stone spaces up to coarse equivalence.
The paper studies properties of group relations induced by compatible coarse structures.
To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale framework was proposed in this paper by applying a physics-guided data-driven approach. Instrumental to this framework, Feature Similarity Measurement (FSM) technique was developed for error estimation in two-phase flow …
We investigate the coarse homology of leaves in foliations of compact manifolds. This is motivated by the observation that the non-leaves constructed by Schweitzer and by Zeghib all have non-finitely generated coarse homology. This led us to ask whether the coarse homology of leaves in a compact manifold always has to …
Paper relates asymptotic dimension to cofinal dimension using coarse proximities.
Temporal aggregation reveals latent default correlation from monthly data.
Unique median structures found in hyperbolic spaces.
Coarse homotopy theory connects Euclidean cones to shape theory of compact spaces.
Quantized deep neural networks (QDNNs) are attractive due to their much lower memory storage and faster inference speed than their regular full precision counterparts. To maintain the same performance level especially at low bit-widths, QDNNs must be retrained. Their training involves piecewise constant activation func…
Temporal coarse-graining of latent default paths explains effective correlation in corporate defaults.
This paper extends boundary embedding results to coarsely convex spaces.
The paper shows how coarse embeddings affect homological Dehn functions.
Coarse geometry, and in particular coarse homotopy theory, has proven to be a powerful tool for approaching problems in geometric group theory and higher index theory. In this paper, we continue to develop theory in this area by proving a Coarse Lifting Lemma with respect to a certain class of bornologous surjective ma…
Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a data-based, probablistic perspective that enables the quantification of predictive u…
We consider the problem of active coarse ranking, where the goal is to sort items according to their means into clusters of pre-specified sizes, by adaptively sampling from their reward distributions. This setting is useful in many social science applications involving human raters and the approximate rank of every ite…
Fine-grained pretraining improves neural network's ability to learn rare features.
We construct the coarse index class with support condition (as an element of coarse -homology) of an equivariant Dirac operator on a complete Riemannian manifold endowed with a proper, isometric action of a group. We further show a coarse relative index theorem and discuss the compatibility of the index with the sus…
Generalizes Bestvina's -boundaries to coarse -boundaries.
Recent research in coarse geometry revealed similarities between certain concepts of analysis, large scale geometry, and topology. Property A of G.Yu is the coarse analog of amenability for groups and its generalization (exact spaces) was later strengthened to be the large scale analog of paracompact spaces using parti…
DiAMoNDBack models protein backmapping from coarse-grained Cα traces.
Many practical techniques for probabilistic inference require a sequence of distributions that interpolate between a tractable distribution and an intractable distribution of interest. Usually, the sequences used are simple, e.g., based on geometric averages between distributions. When models are expressed as probabili…
We investigate the fixed point property of the group actions on a coarse space and its Higson corona. We deduce the coarse version of Brouwer's fixed point theorem.
Groups with specific properties have similar cubulations and coarse median structures.