arXiv research

Algorithm reduces support of discrete measures by integrating against functions.

We study coherent risk measures which are time-consistent for multiple filtrations. We show that a coherent risk measure is time-consistent for every filtration if and only if it is one of four main types. Furthermore, if the risk measure is strictly monotone it is linear, and if the reference probability space is not …

Paper develops a consistent estimator for discrete mixture models.

In this article, we study the geodesic problem in a generalized metric space, in which the distance function satisfies a relaxed triangle inequality $d(x,y)\leq σ(d(x,z)+d(z,y))$ for some constant $σ\geq 1$, rather than the usual triangle inequality. Such a space is called a quasimetric space. We show that many well-kn…

This paper introduces a new nonlinear dictionary learning method for histograms in the probability simplex. The method leverages optimal transport theory, in the sense that our aim is to reconstruct histograms using so-called displacement interpolations (a.k.a. Wasserstein barycenters) between dictionary atoms; such at…

Many popular network models rely on the assumption of (vertex) exchangeability, in which the distribution of the graph is invariant to relabelings of the vertices. However, the Aldous-Hoover theorem guarantees that these graphs are dense or empty with probability one, whereas many real-world graphs are sparse. We prese…

The rate of convergence of weighted kernel herding (WKH) and sequential Bayesian quadrature (SBQ), two kernel-based sampling algorithms for estimating integrals with respect to some target probability measure, is investigated. Under verifiable conditions on the chosen kernel and target measure, we establish a near-geom…

In signal analysis and synthesis, linear approximation theory considers a linear decomposition of any given signal in a set of atoms, collected into a so-called dictionary. Relevant sparse representations are obtained by relaxing the orthogonality condition of the atoms, yielding overcomplete dictionaries with an exten…

PAM models generate dependent random distributions across groups with overlapping clusters.

Kernel embeddings separate distinct probability distributions, simplifying testing.

This paper addresses law invariant coherent risk measures and their Kusuoka representations. By elaborating the existence of a minimal representation we show that every Kusuoka representation can be reduced to its minimal representation. Uniqueness -- in a sense specified in the paper -- of the risk measure's Kusuoka r…

Volterra square-root process boundary behavior and martingale measures

A new algorithm computes Wasserstein barycenters without entropic regularization.

In response to a 1997 problem of M. Vidyasagar, we state a criterion for PAC learnability of a concept class $\mathscr C$ under the family of all non-atomic (diffuse) measures on the domain $Ω$. The uniform Glivenko--Cantelli property with respect to non-atomic measures is no longer a necessary condition, and consisten…

Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science. Here we introduce a novel, autoregressive, convolutional deep neural network architecture that generates molecular equilibrium structures by sequentially placing atoms in three-dimensional space. The model e…

We solve the problem of optimal stopping of a Brownian motion subject to the constraint that the stopping time's distribution is a given measure consisting of finitely-many atoms. In particular, we show that this problem can be converted to a finite sequence of state-constrained optimal control problems with additional…

When observations are organized into groups where commonalties exist amongst them, the dependent random measures can be an ideal choice for modeling. One of the propositions of the dependent random measures is that the atoms of the posterior distribution are shared amongst groups, and hence groups can borrow informatio…

Several possible notions of Hardy-Sobolev spaces on a Riemannian manifold with a doubling measure are considered. Under the assumption of a Poincaré inequality, the space $\Mone$, defined by Hajłasz, is identified with a Hardy-Sobolev space defined in terms of atoms. Decomposition results are proved for both the homoge…

Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best performance is achieved when the known physical constraints are encoded in the mac…

We develop correlated random measures, random measures where the atom weights can exhibit a flexible pattern of dependence, and use them to develop powerful hierarchical Bayesian nonparametric models. Hierarchical Bayesian nonparametric models are usually built from completely random measures, a Poisson-process based c…

Develops conformal Bayes for two-sided censored Gaussian regression under label shift.

We develop a theory of `non-uniformly local' tent spaces on metric measure spaces. As our main result, we give a remarkably simple proof of the atomic decomposition.

The recent proposed Tensor Nuclear Norm (TNN) [Lu et al., 2016; 2018a] is an interesting convex penalty induced by the tensor SVD [Kilmer and Martin, 2011]. It plays a similar role as the matrix nuclear norm which is the convex surrogate of the matrix rank. Considering that the TNN based Tensor Robust PCA [Lu et al., 2…

The paper introduces a statistical test to assess and rank distance measures.

Sparsity and low-rank models have been popular for reconstructing images and videos from limited or corrupted measurements. Dictionary or transform learning methods are useful in applications such as denoising, inpainting, and medical image reconstruction. This paper proposes a framework for online (or time-sequential)…

Infinite volume requires no atoms at the bottom of the spectrum for certain groups.

We present a two-stage approach for learning dictionaries for object classification tasks based on the principle of information maximization. The proposed method seeks a dictionary that is compact, discriminative, and generative. In the first stage, dictionary atoms are selected from an initial dictionary by maximizing…

Paper studies matching of samples from two distributions with a Gibbs probability weight.

DiAMoNDBack models protein backmapping from coarse-grained Cα traces.

We provide theoretical complexity analysis for new algorithms to compute the optimal transport (OT) distance between two discrete probability distributions, and demonstrate their favorable practical performance over state-of-art primal-dual algorithms and their capability in solving other problems in large-scale, such …

Unified theory linking atom-centered and message-passing models for molecular properties.

Root's barrier is continuous and finite under certain conditions.

In the last decade, traditional dictionary learning methods have been successfully applied to various pattern classification tasks. Although these methods produce sparse representations of signals which are robust against distortions and missing data, such representations quite often turn out to be unsuitable if the fi…

Graphs with bounded anisotropic mean curvature are regular almost everywhere.

The atomic swap protocol allows for the exchange of cryptocurrencies on different blockchains without the need to trust a third-party. However, market participants who desire to hold derivative assets such as options or futures would also benefit from trustless exchange. In this paper I propose the atomic swaption, whi…

Motivation: Prediction of ligands for proteins of known 3D structure is important to understand structure-function relationship, predict molecular function, or design new drugs. Results: We explore a new approach for ligand prediction in which binding pockets are represented by atom clouds. Each target pocket is compar…

The seemingly disjoint problems of count and mixture modeling are united under the negative binomial (NB) process. A gamma process is employed to model the rate measure of a Poisson process, whose normalization provides a random probability measure for mixture modeling and whose marginalization leads to an NB process f…

New features for quantum calculations learn N-center Hamiltonian matrix elements.

The paper explores arbitrage opportunities in derivative markets under specific conditions.

Study compares atom representations in graph neural networks for molecular properties.

Neural network learns atomic coordinates from Patterson maps in a simplified case.

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a non-linear statistical regression problem of reduced complexity. Regression models a…

The paper finds upper bounds for Bermudan options with convex payoffs.

Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we assess multiple ML approaches for predicting the atomization energy of organic molecules. Our resulting models learn the difference between low…

We prove that the introduction of the class of geometrically atomic bundle maps by Harvey and Lawson in their theory of singular connections is not necessary because an arbitrary map satisfies the conditions of geometric atomicity.

New algorithm for computing Gaussian mixtures with guaranteed accuracy and efficiency.

We introduce a novel class of localized atomic environment representations, based upon the Coulomb matrix. By combining these functions with the Gaussian approximation potential approach, we present LC-GAP, a new system for generating atomic potentials through machine learning (ML). Tests on the QM7, QM7b and GDB9 biom…

Efficiently estimates causal effects from observational data.