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.
Normalizing flows model atomic solids without needing ground-truth samples.
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic properties. Current development of such material systems are hindered by expensive expe…
Graph neural networks predict solid-state NMR parameters from atomic structures.
A machine learning model with approximate rotational symmetry is tested and found stable.
Gradient-based training and pruning for radial basis function networks in materials physics.
A general machine learning architecture is introduced that uses wavelet scattering coefficients of an inputted three dimensional signal as features. Solid harmonic wavelet scattering transforms of three dimensional signals were previously introduced in a machine learning framework for the regression of properties of sm…
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path. The co…
Unified theory linking atom-centered and message-passing models for molecular properties.
Identifies Heegaard Floer homology solid tori via Dehn fillings.
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 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.
Interpool solves interoperability issues by minting, exchanging, and burning tokens within a single liquidity pool.
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…
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for molecules, two-dimensional descriptors are not suitable for describing molecula…
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…
Proves NP and co-NP status for knot core recognition in solid torus.
PAM models generate dependent random distributions across groups with overlapping clusters.
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…
New theorem for 4D links simplifies characterisation problem.
We consider the solid angle that a planar compact subset subtends at a point in a level set of height h and study two extremal problems for the solid angle. One of the variables is a point in such a plane, that is, we study the properties of the solid angle maximizer. The other is the pair of a planar compact subset an…
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.
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels). One motivation for our study stems fr…
Classifies small links in an unmarked solid torus.
New method constructs Seifert solids from bridge trisections.
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.
We show that in any triangulation of a solid torus, there is a pre-core curve that lies in the 2-skeleton and that intersects the interior of each face in at most 10 straight arcs. By definition, a pre-core curve is a simple closed curve that becomes a core curve when a collar is attached to the boundary of the solid t…
The paper classifies all tight contact structures on a solid torus.
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);…
Study Murasugi sum in 4D for knotted surfaces, defining arborescent surfaces.
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 an algorithm for infinite-dimensional sparse learning in system identification.
Geometrically reformulates Cosserat solid mechanics using differential geometry.
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…
The paper introduces surfaces with constant solid angle for designing shell structures.
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…
We describe the deformation space of a solid torus with boundary modelled on convex ideal hyperbolic polyhedra. This deformation space is given by natural Gauss--Bonnet type inequalities on the dihedral angles. The result extends to solid tori with an arbitrary conical singularity along the core. Our method is to decom…
MuML models predict molecular dipole moments using atomic partial charges and dipoles.
This note generalizes the visual angle to convex sets in 3D space.
We interpret Coxeter's truncated braid groups in terms of Platonic solids.