A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
Neural network learns atomic coordinates from Patterson maps in a simplified case.
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…
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…
Generative models encode and decode 3D crystal structures from a large dataset.
A multiple instance dictionary learning method using functions of multiple instances (DL-FUMI) is proposed to address target detection and two-class classification problems with inaccurate training labels. Given inaccurate training labels, DL-FUMI learns a set of target dictionary atoms that describe the most distincti…
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…
Proposes an algorithm for infinite-dimensional sparse learning in system identification.
Graph neural network predicts protonation energies of oxygen atoms in bio-oil molecules.
Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for the investigated material space. Therefore, the development of machine learning …
Docking is an important tool in computational drug discovery that aims to predict the binding pose of a ligand to a target protein through a combination of pose scoring and optimization. A scoring function that is differentiable with respect to atom positions can be used for both scoring and gradient-based optimization…
Improved covariance matrix estimation for portfolio optimization with guaranteed PSD and controlled conditioning.
Infinite volume requires no atoms at the bottom of the spectrum for certain groups.
Deep learning predicts protein structures accurately.
New neural network predicts accurate protein complex structures.
Ancient grain boundaries resemble atoms in their formation and properties.
Unified theory linking atom-centered and message-passing models for molecular properties.
AniDS improves molecular force field modeling by learning anisotropic noise.
New features for quantum calculations learn N-center Hamiltonian matrix elements.
We study the shapes of the implied volatility when the underlying distribution has an atom at zero and analyse the impact of a mass at zero on at-the-money implied volatility and the overall level of the smile. We further show that the behaviour at small strikes is uniquely determined by the mass of the atom up to high…
Study compares atom representations in graph neural networks for molecular properties.
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.
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 uses geometric moments for accurate machine learning potentials.
PAM models generate dependent random distributions across groups with overlapping clusters.
Dictionary Learning has proven to be a powerful tool for many image processing tasks, where atoms are typically defined on small image patches. As a drawback, the dictionary only encodes basic structures. In addition, this approach treats patches of different locations in one single set, which means a loss of informati…
Non-atomic arbitrage exploits price differences on Ethereum and other blockchains, accounting for over 10% of Ethereum's block value.
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…
Efficiently estimates causal effects from observational data.
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…
Unified approach to invariants in equivariant geometry.
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.
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);…
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. …
Geometric GNNs model 3D atomic systems with rotations and translations.
Proposes linking energy and force uncertainty in deep learning potentials.
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.
Local Hardy spaces defined for Riemannian manifolds with bounded geometry.
Optimizes basis for density-based atomic representations to enhance compactness and accuracy.
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…
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…
Extends DCP framework to Hadamard manifolds for geodesically convex functions.
This study uses neural networks to solve interpolation problems with sparse, infinitely wide layers.