arXiv research

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 geometric interpretations reveal structure of AC integrands.

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. …

The study shows that certain graphs are regular at boundary points.

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

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…

Improved covariance matrix estimation for portfolio optimization with guaranteed PSD and controlled conditioning.

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…

Graphs with bounded anisotropic mean curvature are regular almost everywhere.

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

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…

New algorithm finds causal parent nodes without graph learning.

Ancient grain boundaries resemble atoms in their formation and properties.

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.

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…

DiAMoNDBack models protein backmapping from coarse-grained Cα traces.

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…

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

We show that if a classical knot diagram satisfies a certain combinatorial condition then it is minimal with respect to the number of classical crossings. This statement is proved by using the Kauffman bracket and the construction of atoms and knots.

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…

Non-atomic arbitrage exploits price differences on Ethereum and other blockchains, accounting for over 10% of Ethereum's block value.

Graph neural network predicts protonation energies of oxygen atoms in bio-oil molecules.

One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network to build 2D compounds and layered structures atom by atom. The algorithm takes …

Four-dimensional scanning transmission electron microscopy (4D-STEM) of local atomic diffraction patterns is emerging as a powerful technique for probing intricate details of atomic structure and atomic electric fields. However, efficient processing and interpretation of large volumes of data remain challenging, especi…

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…

Distributed model training suffers from communication overheads due to frequent gradient updates transmitted between compute nodes. To mitigate these overheads, several studies propose the use of sparsified stochastic gradients. We argue that these are facets of a general sparsification method that can operate on any p…

In the present paper we give a simple proof of the fact that the set of virtual links with orientable atoms is closed. More precisely, the theorem states that if two virtual diagrams $K$ and $K'$ have orientable atoms and they are equivalent by Reidemeister moves, then there is a sequence of diagrams $K = K_1 \to...\to…

Unified approach to invariants in equivariant geometry.

Improves molecular activity prediction using graph convolutional neural networks considering graph distances.

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…

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

Geometric GNNs model 3D atomic systems with rotations and translations.

Kernel-based algorithms improve integral estimation with near-geometric speed.

Generative models encode and decode 3D crystal structures from a large dataset.

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 analyzed the performance of a biologically inspired algorithm called the Corrected Projections Algorithm (CPA) when a sparseness constraint is required to unambiguously reconstruct an observed signal using atoms from an overcomplete dictionary. By changing the geometry of the estimation problem, CPA gives an analyti…

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

Optimizes basis for density-based atomic representations to enhance compactness and accuracy.

Tensor decomposition has been extensively used as a tool for exploratory analysis. Motivated by neuroscience applications, we study tensor decomposition with Boolean factors. The resulting optimization problem is challenging due to the non-convex objective and the combinatorial constraints. We propose Binary Matching P…

Scanning Transmission Electron Microscopy (STEM) has become the main stay for materials characterization on atomic level, with applications ranging from visualization of localized and extended defects to mapping order parameter fields. In the last several years, attention was attracted by potential of STEM to explore b…

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 …

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

A new graph model HMG and neural network HMGNN improve molecule property predictions.

We consider the asymptotic behavior of the implied volatility in stochastic asset price models with atoms. In such models, the asset price distribution has a singular component at zero. Examples of models with atoms include the constant elasticity of variance model, jump-to-default models, and stochastic models describ…

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