INNs improve acceptance rates in electron spectra analysis.
problem Analyzing electron spectra from near-critical laser-plasmas.
method Invertible Neural Networks (INNs) for forward and inverse modeling.
result INNs significantly increase acceptance rates up to a factor of 10.
When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously-collected spectra to identify the molecule. While popular, this approach will fail to identify molecules that are not in the existing library. In r…
DenSNet learns electron densities for molecular dynamics, enabling accurate spectroscopic predictions.
problem Lack of accurate electronic observables in MLIPs for molecular dynamics.
method DenSNet uses SE(3)-equivariant neural networks to predict electron densities and total energy.
result DenSNet predicts infrared spectra with excellent agreement to experimental data.
Machine learning models simulate molecular spectra and reactions in solvents.
problem Accurate simulation of molecular spectra and reactions in solvent environments.
method Introduced FieldSchNet, a deep neural network for modeling molecular interactions with external fields.
result Demonstrated significant lowering of Claisen rearrangement reaction activation barrier using FieldSchNet.
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects -- typically neglected by conventional quan…
Machine learning speeds up quantum chemical calculations of excited states.
problem Accurate quantum chemical calculations of excited states are computationally expensive.
method Employing machine learning to speed up and advance excited-state simulations in various fields.
result Machine learning techniques can significantly reduce computational time for excited-state simulations.
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory computations or the limited accuracy of classical empirical force fields. Machine l…
Paper explores ML for UV spectra, showing transferability in chemical space.
problem Modeling excited states and predicting properties of unseen molecules.
method Adapting charge model for excited states, using SchNarc approach.
result ML models can predict properties of unseen molecules and different excited states.
Investigates point spectra of vector fields and their properties.
problem Understanding the point spectra of vector fields.
method Define and study point spectra, prove properties under isometries, and analyze compactly supported fields.
result Point spectra are well-behaved under isometries and trivial for compactly supported fields.
Khovanov spectra are shown to be functorial under certain conditions.
problem Understanding functoriality of Khovanov spectra.
method Proving functoriality up to homotopy and sign for Khovanov spectra.
result Khovanov spectra are functorial under specific conditions.
We give a simple sufficient condition for Quinn's "bordism-type spectra" to be weakly equivalent to strictly associative ring spectra. We also show that Poincare bordism and symmetric L-theory are naturally weakly equivalent to monoidal functors. Part of the proof of these statements involves showing that Quinn's funct…
Method calculates spectra of Rarita-Schwinger operator on symmetric spaces.
problem Calculating spectra of the Rarita-Schwinger operator on compact symmetric spaces.
method Using Weitzenböck formulas, Laplace operator, Casimir operator, Freudenthal's formula, and branching rules.
result Obtained spectra on the sphere, complex projective space, and quaternionic projective space.
Proves spectra equivalence for Riemannian manifolds.
problem Equivalence of Almgren-Pitts and phase-transition half-volume spectra.
method Proof of spectra equivalence for Riemannian manifolds.
result Confirms conjecture about spectra equivalence.
We compute the bridge spectra of cables of 2-bridge knots. We also give some results about bridge spectra and distance of Montesinos knots.
Paper resolves decades-old problem about L-spectra.
problem Identifying L-spectra local information with geometric data. method Proved equivalence of L-orientations and characteristic classes. result Levitt-Ranicki's theory equivalent to Brumfiel-Morgan's classes.
Study calculates spectra of minimal hypersurfaces in hyperbolic space.
problem Computing Laplacian spectra of minimal hypersurfaces.
method Analyzes hypersurfaces in hyperbolic space with specific asymptotic data.
result Obtains spectra and extremal properties of the bottom of the spectrum.
New metrics compare rational spectra using optimal transport.
problem Comparing rational spectra efficiently and accurately.
method Optimal transport and linear-systems theory.
result Established connection to Wasserstein distance.
Study how bottom of spectra changes with Riemannian coverings.
problem Behavior of bottom of spectra under Riemannian coverings.
method Analysis of scalar Schrödinger operators on Riemannian manifolds.
result Changes in the bottom of spectra observed under coverings.
Study on electronic banking satisfaction in Nigeria.
problem Limited research on factors enhancing end users' satisfaction in electronic banking.
method Empirical analysis of factors influencing electronic banking user satisfaction.
result Factors influencing electronic banking user satisfaction and their relationship with satisfaction.
In this paper, we numerically investigate the length spectra and the low-lying eigenvalue spectra of the Laplace-Beltrami operator for a large number of small compact(closed) hyperbolic (CH) 3-manifolds. The first non-zero eigenvalues have been successfully computed using the periodic orbit sum method, which are compar…
Tomova, along with results of Bachman and Schleimer, showed that any high distance knot has a stair-step bridge spectrum. In this paper, we compute the bridge spectra and distance of generalized Montesinos knots. In particular, we produce the first example of a class of knots which attain the stair-step bridge spectra …
Graphs approximate Laplacian spectra on manifolds.
problem Approximating Laplacian spectra on complex manifolds.
method Graph Laplacians on proximity graphs.
result Spectra of graph Laplacians approximate the Laplacian spectra of manifolds.
New ICA method for sources with mixed spectra.
problem Inaccurate separation of sources with temporal autocorrelations and mixed spectra.
method Estimates spectral density functions and line spectra using cubic splines and indicator functions, then maximizes the Whittle likelihood function.
result Outperforms existing ICA methods in simulations and EEG data applications.
Jones-Wenzl projectors lifted to Khovanov spectra, proving knot conjectures.
problem Understanding Jones-Wenzl projectors in Khovanov spectra.
method Constructing and studying lifted projectors via maps and polynomial actions.
result Complete computation of 3-colored Khovanov spectrum of the unknot, proving conjectures.
FAT-GAN simulates electron-proton scattering without theoretical assumptions.
problem Efficiently training GANs to simulate complex particle distributions.
method Developed FAT-GAN using transformed and augmented features to improve GAN performance.
result FAT-GAN accurately reproduces electron momenta distributions in electron-proton scattering.
We introduce a framework, twisted parametrized stable homotopy theory, for describing semi-infinite homotopy types. A twisted parametrized spectrum is a section of a bundle whose fibre is the category of spectra. We define these bundles in terms of modules over a stack of parametrized spectra and in terms of diagrams o…
Functor decomposes Khovanov spectra for non-alternating diagrams.
problem Computing Khovanov spectra for diagrams without alternating pairs.
method Functor from cube to Burnside 2-category, decomposition into simplicial complexes.
result Homotopy type of almost-extreme Khovanov spectra computed.
Novel construction of Bauer--Furuta invariant using sheaves of spectra.
problem Constructing the Bauer--Furuta invariant without finite-dimensional approximations.
method Using sheaves of spectra and Borel--Moore homology, avoiding approximations.
result Defines the shriek functors and Thom spectra for index calculations.
Study on sine-cones' spectra and stability under Ricci-de Turck flow.
problem Analyzing stability and rigidity of sine-cones.
method Computed spectra of specific operators on sine-cones.
result Conditions for sine-cones' dynamic stability and rigidity.
We prove explicit upper and lower bounds for the L1-moment spectra for the Brownian motion exit time from extrinsic metric balls of submanifolds Pm in ambient Riemannian spaces Nn. We assume that P and N both have controlled radial curvatures (mean curvature and sectional curvature, respectively) as view…
The paper describes correlations of spectra for higher rank Anosov representations.
problem Understanding correlations of spectra for Anosov representations of higher rank groups.
method Relates correlation problem to counting projections in truncated hypertubes.
result Extends previous work on rank one representations to higher rank.
Formulas for spectra of higher spin operators on sphere subbundles.
problem Finding spectra of higher spin operators on specific subbundles of spinor-valued tensors.
method Explicit formulas derived for spectra in both even and odd dimensions.
result Spectra formulas for higher spin operators and their squares.
Study bottom of spectra on orbifolds via coverings.
problem Behavior of bottom of spectra under orbifold coverings.
method Analysis of scalar Schrödinger operators on orbifolds.
result Results apply to geometrically finite and conformally compact orbifolds.
Integrally splits L-spectra of integers into simpler components.
problem Understanding the homotopy type of L-spectra of integers.
method Using Anderson duality and splitting into simpler spectra.
result Splits L-spectra of integers into simpler components.
We view strict ring spectra as generalized rings. The study of their algebraic K-theory is motivated by its applications to the automorphism groups of compact manifolds. Partial calculations of algebraic K-theory for the sphere spectrum are available at regular primes, but we seek more conceptual answers in terms of lo…
Framework learns inter-electronic potential for molecular dynamics.
problem Predicting time-dependent Hartree-Fock dynamics from electron density.
method Developed three models using four-index tensors, preserving symmetries.
result Model with eight-fold symmetry performs best across metrics.
Method learns molecular Hamiltonian for accurate electron dynamics predictions.
problem Predict electron dynamics in molecules using learned Hamiltonians.
method Combines linear statistical model with quantum Liouville equation time discretization.
result Predicted electron dynamics closely matches ground truth, even beyond training data.
Wavelet scattering spectra model non-Gaussian time-series, proving scale invariance for self-similar processes.
problem Modeling non-Gaussian time-series with stationary increments.
method Complex wavelet transform for scale variations, joint correlation matrix for scale dependencies, second wavelet transform for diagonalization, maximum entropy models conditioned by scattering spectra coefficients.
result Scattering spectra of self-similar processes are scale invariant, allowing statistical testing and generation of new time-series.
Manifold methods improve amino acid classification in LIBS spectra.
problem Improving classification accuracy of amino acids in LIBS spectra.
method Developed an information theoretic method for measuring LIBS energy spectra, implemented manifold methods for nonlinear dimensionality reduction.
result Nonlinear methods lead to increased classification accuracy in amino acid classification.
This paper describes a novel energy-based probabilistic distribution that represents complex-valued data and explains how to apply it to direct feature extraction from complex-valued spectra. The proposed model, the complex-valued restricted Boltzmann machine (CRBM), is designed to deal with complex-valued visible unit…
Deep QMC method accurately computes electronic excited states.
problem Accurate calculation of electronic excited states in large systems.
method Extends variational QMC with deep neural networks for excited states.
result Consistently achieves high accuracy for low-lying excited states.
We take prior-to-crash market prices (NASDAQ, Dow Jones Industrial Average) as a signal, a function of time, we project these discrete values onto a vertical axis, thus obtaining a Cantordust. We study said cantordust with the tools of multifractal analysis, obtaining spectra by definition and by lagrangian coordinates…
We prove an analogue of Farb-Masur's theorem that the length-spectra metric on moduli space is "almost isometric" to a simple model V(S) which is induced by the cone metric over the complex of curves. As an application, we know that the Teichmüller metric and the length-spectra metric are "almost isometric…
Length spectra for Riemannian metrics are well studied, while sub-Riemannian length spectra have been largely unexplored. Here we give the length spectrum for a canonical sub-Riemannian structure attached to any compact Lie group by restricting its Killing form to the sum of the root spaces. Surprisingly, the shortest …
In this article we use the "escape from subvarieties lemma" introduced by Eskin--Mozes--Oh to prove finite step rigidity results for the Jordan-Lyapunov projection spectra of Hitchin representations and the Margulis-Smilga invariant spectra of some special Margulis-Smilga spacetimes. In the process, we also prove a sim…
Agent-based model simulates speculative electronic market with price bubbles.
problem Understanding speculative behavior and price bubbles in electronic markets.
method Agent-based model with two types of traders: mean reverting and speculative.
result Speculative traders lead to increased volatility and price deviations from fundamental value.
We introduce a new quasi-isometry invariant, called the divergence spectrum, to study finitely generated groups. We compare the concept of divergence spectrum with the other classical notions of divergence and we examine the divergence spectra of relatively hyperbolic groups. We show the existence of an infinite collec…
Bayesian framework integrates spectral deconvolution with expert reasoning for robust peak estimation.
problem Challenges in extracting meaningful peaks from noisy or complex spectra.
method Bayesian spectral deconvolution coupled with a physical-property regression layer.
result Recovery of weak peaks in poly(lactic acid) IR spectra related to degradation rates.