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arXiv research

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.

168,695 papers · 148 categories

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14284256 · Jun 202019922001200920172026
48 results for atomic theta basis

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

problem Improving the efficiency and accuracy of machine learning models for atomic properties.
method An unsupervised approach to determine the optimal basis set for atom density representations using splines.
result Optimal basis sets that encode structural information more compactly and accurately.

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

problem Combining atom-centered and message-passing models for accurate molecular property prediction.
method Generalizing ACDC framework to include multi-centered information, providing a complete linear basis for regression.
result Unified understanding of atom-centered and message-passing models, providing a coherent foundation.

Deep neural network predicts molecular wave functions in minimal basis.

problem Improving accuracy and efficiency in quantum chemistry calculations.
method Adapted SchNet for Orbitals (SchNOrb) model in quasi-atomic minimal basis.
result Model accurately predicts molecular orbital energies and wavefunctions for large molecules.

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. …

2014-04-23abs ↗pdf ↗

In this thesis we study asymptotic behavior of projective embeddings of abelian varieties and their amoebas. The projective embeddings are given by theta functions. It is known that a Lagrangian fibration of the abelian variety determines a basis of theta functions. After reviewing the relation from the viewpoint of ge…

2006-04-14abs ↗pdf ↗

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

problem Quantum calculations need features for N-center Hamiltonians, not just atom-centered ones.
method Developed fully equivariant N-center features for machine learning.
result Learned matrix elements of N-center Hamiltonians efficiently.

Gradient-based training and pruning for radial basis function networks in materials physics.

problem Interpretable and robust machine learning for materials physics problems.
method Gradient-based training and pruning of radial basis function networks with closed-form optimization criteria.
result Pruned models provide compact and interpretable versions of larger models, offering insights into atom-level migration processes.

A new method predicts electron density accurately from atom-centered models.

problem Predicting electron density accurately from atom-centered models.
method Gradient-based approach to minimize loss function in an optimized sparse feature space.
result Extremely accurate predictions of electron density and total energies.

We present a new procedure to determine the growth function of a homogeneous Garside monoid, with respect to the finite generating set formed by the atoms. In particular, we present a formula for the growth function of each Artin--Tits monoid of spherical type (hence of each braid monoid) with respect to the standard g…

2018-08-09abs ↗pdf ↗

A novel method computes Wigner kernels for atomic environments, achieving state-of-the-art accuracy.

problem Efficiently describing local atomic environments in materials science.
method Computes fully equivariant and body-ordered kernels iteratively, independent of basis.
result Achieves state-of-the-art accuracy on the QM9 benchmark dataset.

Sparse coding, which is the decomposition of a vector using only a few basis elements, is widely used in machine learning and image processing. The basis set, also called dictionary, is learned to adapt to specific data. This approach has proven to be very effective in many image processing tasks. Traditionally, the di…

2011-10-13abs ↗pdf ↗

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

problem Predicting quantum mechanical properties of molecules with limited consideration of many-body interactions.
method Introducing heterogeneous molecular graphs (HMG) and building HMGNN on neural message passing scheme.
result HMGNN achieves state-of-the-art performance in 9 out of 12 tasks on the QM9 dataset.

We determine the spectral curve of charge 3 BPS su(2) monopoles with C_3 cyclic symmetry. The symmetry means that the genus 4 spectral curve covers a (Toda) spectral curve of genus 2. A well adapted homology basis is presented enabling the theta functions and monopole data of the genus 4 curve to be given in terms of g…

2010-06-17abs ↗pdf ↗

Determinants of theta curves and symmetric graphs are studied.

problem Understanding the determinants of theta curves and symmetric graphs.
method Combinatorial approach using Kirchhoff's Matrix Tree Theorem and spanning tree enumeration.
result The determinant of a simple theta curve is the product of the determinants of its constituent knots.

We prove a folklore theorem of W. Thurston which provides necessary and sufficient conditions for primality of a certain class of theta-curves. Namely, a theta-curve in the 3-sphere with an unknotted constituent knot U is prime if and only if lifting the third arc of the theta-curve to the double branched cover over U …

2015-09-25abs ↗pdf ↗

The Kinoshita graph is the most famous example of a Brunnian theta graph, a nontrivial spatial theta graph with the property that removing any edge yields an unknot. We produce a new family of diagrams of spatial theta graphs with the property that removing any edge results in the unknot. The family is parameterized by…

2015-08-12abs ↗pdf ↗

The paper analyzes spectral properties of connection Laplacian on tori, proving convergence to real torus.

problem Spectral analysis of connection Laplacian on tori.
method Employing parallel orthonormal basis in pullback bundle, examining eigenvalues of connection Laplacian on real and discrete tori.
result Eigenvalues of connection Laplacian on discrete tori converge to those on real torus, with unique twist in torsion matrix.

In this article we give necessary and sufficient conditions for two triples of integers to be realized as the Thurston-Bennequin number and the rotation number of a Legendrian theta-graph with all cycles unknotted. We show that these invariants are not enough to determine the Legendrian class of a topologically planar …

2013-03-08abs ↗pdf ↗

Proves existence of flat connection on theta functions for G-bundles.

problem Existence of flat connections on nonabelian theta functions for G-bundles.
method Proves existence of a flat projective connection on nonabelian theta functions on moduli space of parabolic G-bundles.
result Existence of a flat projective connection on nonabelian theta functions for parabolic G-bundles.

The normalized Yamada polynomial is a polynomial invariant in variable A for theta-curves. In this work, we show that the coefficients of the power series obtained from this polynomial by the substitution A=e^x=1+x+x^2/2+x^3/6+... are finite-type invariants for theta-curves although the coefficients of original polynom…

2001-04-18abs ↗pdf ↗

We prove an optimal systolic inequality for nonpositively curved Dyck's surfaces. The extremal surface is flat with eight conical singularities, six of angle theta and two of angle 9pi - theta, for a suitable theta with cos(theta) in Q(sqrt{19}). Relying on some delicate capacity estimates, we also show that the extrem…

2012-05-01abs ↗pdf ↗

We determine the abelianization of the symmetric mapping class group of a double unbranched cover using the Riemann theta constant, Schottky theta constant, and the theta multiplier. We also give lower bounds of the abelianizations of some finite index subgroups of the mapping class group.

2007-05-15abs ↗pdf ↗

New indefinite false theta functions match homological blocks for a specific 3-manifold.

problem Constructing homological blocks for certain 3-manifolds.
method Developing indefinite false theta functions and proving their equivalence to homological blocks.
result Indefinite false theta functions match homological blocks for the Poincaré homology sphere.

KineticSim accelerates financial market simulations 3406x over CPU.

problem Simulating financial markets at scale with multi-agent models is bottlenecked by sequential processing and GPU kernel overhead.
method Formalized and implemented a reusable parallel design pattern for iterative multi-agent reductions in thread-block shared memory.
result Achieved a peak throughput of over 54.7 billion agent-events per second, delivering 3406x speedup over CPU.

The paper constructs a canonical connection on bundles over Riemann surfaces and relates it to the theta divisor.

problem Investigating connections on Riemann surface bundles and their geometric properties.
method Holomorphic connections and symplectic geometry on moduli spaces.
result A symplectic structure-preserving isomorphism between moduli spaces of connections and holomorphic connections on theta divisors.

KineticSim: A lightweight, high-performance execution engine for real-time market simulators

problem Simulating financial markets at scale with multi-agent models
method Reusable parallel design pattern: persistent, state-carrying clearing for iterative multi-agent reductions
result Reduces per-step critical-path depth from Theta(L+A) to Theta(log L + ceil(A/L))

We construct an analogue of the classical theta-function on an Abelian variety for closed 4-dimensional symplectic manifolds which are T^2-bundles over T^2 with the zero Euler class. We use our theta-functions for a canonical symplectic embedding of these manifolds into complex projective spaces (an analogue of the Lef…

2011-10-11abs ↗pdf ↗

The Kodaira--Thurston M manifold is a compact, 4-dimensional nilmanifold which is symplectic and complex but not Kaehler. We describe a construction of theta-functions associated to M which parallels the classical theory of theta-functions associated to the torus (from the point of view of representation theory and geo…

2007-12-24abs ↗pdf ↗

New techniques prove quantum modularity for various functions.

problem Proving quantum modularity of false theta functions and related series.
method Developed techniques including Poisson summation formula and modular series framework.
result Unified approach to proving quantum modularity for various functions.