arXiv research

In many signal processing applications, the aim is to reconstruct a signal that has a simple representation with respect to a certain basis or frame. Fundamental elements of the basis known as "atoms" allow us to define "atomic norms" that can be used to formulate convex regularizations for the reconstruction problem. …

Recent research in off-the-grid compressed sensing (CS) has demonstrated that, under certain conditions, one can successfully recover a spectrally sparse signal from a few time-domain samples even though the dictionary is continuous. In particular, atomic norm minimization was proposed in \cite{tang2012csotg} to recove…

New method recovers radar and communication signals from overlaid data.

This study uses neural networks to solve interpolation problems with sparse, infinitely wide layers.

Proposes an algorithm for infinite-dimensional sparse learning in system identification.

New method selects variables in groups with few nonzeros, improving support recovery.

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…

We analyze low rank tensor completion (TC) using noisy measurements of a subset of the tensor. Assuming a rank-$r$, order-$d$, $N \times N \times \cdots \times N$ tensor where $r=O(1)$, the best sampling complexity that was achieved is $O(N^{\frac{d}{2}})$, which is obtained by solving a tensor nuclear-norm minimizatio…

The paper improves tensor completion bounds using spectral gap.

We propose a systematic construction of native Banach spaces for general spline-admissible operators ${\rm L}$. In short, the native space for ${\rm L}$ and the (dual) norm $\|\cdot\|_{\mathcal{X}'}$ is the largest space of functions $f: \mathbb{R}^d \to \mathbb{R}$ such that $\|{\rm L} f\|_{\mathcal{X}'}<\infty$, subj…

This paper is concerned about sparse, continuous frequency estimation in line spectral estimation, and focused on developing gridless sparse methods which overcome grid mismatches and correspond to limiting scenarios of existing grid-based approaches, e.g., $\ell_1$ optimization and SPICE, with an infinitely dense grid…

Sparse coding consists in representing signals as sparse linear combinations of atoms selected from a dictionary. We consider an extension of this framework where the atoms are further assumed to be embedded in a tree. This is achieved using a recently introduced tree-structured sparse regularization norm, which has pr…

Machine learning is often used in virtual screening to find compounds that are pharmacologically active on a target protein. The weave module is a type of graph convolutional deep neural network that uses not only features focusing on atoms alone (atom features) but also features focusing on atom pairs (pair features);…

Exploiting the fact that most arrival processes exhibit cyclic behaviour, we propose a simple procedure for estimating the intensity of a nonhomogeneous Poisson process. The estimator is the super-resolution analogue to Shao 2010 and Shao & Lii 2011, which is a sum of $p$ sinusoids where $p$ and the frequency, amplitud…

Localized sum-of-norms clustering separates balls in data.

Sum-of-norms clustering is a method for assigning $n$ points in $\mathbb{R}^d$ to $K$ clusters, $1\le K\le n$, using convex optimization. Recently, Panahi et al.\ proved that sum-of-norms clustering is guaranteed to recover a mixture of Gaussians under the restriction that the number of samples is not too large. The pu…

MuML models predict molecular dipole moments using atomic partial charges and dipoles.

Based on a new atomic norm, we propose a new convex formulation for sparse matrix factorization problems in which the number of nonzero elements of the factors is assumed fixed and known. The formulation counts sparse PCA with multiple factors, subspace clustering and low-rank sparse bilinear regression as potential ap…

Minimizing the nuclear norm of a matrix has been shown to be very efficient in reconstructing a low-rank sampled matrix. Furthermore, minimizing the sum of nuclear norms of matricizations of a tensor has been shown to be very efficient in recovering a low-Tucker-rank sampled tensor. In this paper, we propose to recover…

Graph manifolds' Thurston norms are sums of linear functionals, and every such norm can be realized.

Improved Cauchy-Schwarz inequality for $L^1$ and $L^2$ norms.

Study local moduli of Sasaki-Einstein metrics on specific polynomial links.

This paper certifies cluster assignments from sum-of-norms clustering algorithms.

Recovering a low-rank tensor from incomplete information is a recurring problem in signal processing and machine learning. The most popular convex relaxation of this problem minimizes the sum of the nuclear norms of the unfoldings of the tensor. We show that this approach can be substantially suboptimal: reliably recov…

A multi-scale model predicts atomic-scale properties using both local and long-range information.

Improved molecular property prediction using WL embedding in GNNs.

Convexity proven for sums of angles of unitary paths.

We show that the spectral norm of a random $n_1\times n_2\times \cdots \times n_K$ tensor (or higher-order array) scales as $O\left(\sqrt{(\sum_{k=1}^{K}n_k)\log(K)}\right)$ under some sub-Gaussian assumption on the entries. The proof is based on a covering number argument. Since the spectral norm is dual to the tensor…

A multi-way factor analysis model is introduced for tensor-variate data of any order. Each data item is represented as a (sparse) sum of Kruskal decompositions, a Kruskal-factor analysis (KFA). KFA is nonparametric and can infer both the tensor-rank of each dictionary atom and the number of dictionary atoms. The model …

Suppose that $Ω$ is the open region in $\mathbb{R}^n$ above a Lipschitz graph and let $d$ denote the exterior derivative on $\mathbb{R}^n$. We construct a convolution operator $T$ which preserves support in $\bar{Ω$}, is smoothing of order 1 on the homogeneous function spaces, and is a potential map in the sense that …

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

The study compares different game-theoretic attribution methods and finds that interventional Shapley values yield less consistent results than Aumann-Shapley due to path symmetry.

Polytopes in R^n with integral vertices form a monoid under the Minkowski sum, and the Grothendieck construction gives rise to a group. We show that every symmetric polytope is a norm in this group for every n.

Rapid overlay of chemical structures (ROCS) is a standard tool for the calculation of 3D shape and chemical ("color") similarity. ROCS uses unweighted sums to combine many aspects of similarity, yielding parameter-free models for virtual screening. In this report, we decompose the ROCS color force field into "color com…

Researchers classify 3D self-shrinkers in 4D space.

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…

Signal processing is rich in inherently continuous and often nonlinear applications, such as spectral estimation, optical imaging, and super-resolution microscopy, in which sparsity plays a key role in obtaining state-of-the-art results. Coping with the infinite dimensionality and non-convexity of these problems typica…

A typical approach in estimating the learning rate of a regularized learning scheme is to bound the approximation error by the sum of the sampling error, the hypothesis error and the regularization error. Using a reproducing kernel space that satisfies the linear representer theorem brings the advantage of discarding t…

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

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

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

The paper improves bounds on topological complexity for certain manifolds.

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…

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…

This is the fourth article of our series. Here, we study weighted norm inequalities for the Riesz transform of the Laplace-Beltrami operator on Riemannian manifolds and of subelliptic sum of squares on Lie groups, under the doubling volume property and Gaussian upper bounds.

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.

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…

New method for inferring time series graph from sparse-group log-sum penalty.