Data-driven approach discovers molecular photoswitches with separated electronic absorption bands.
problem Engineering photoswitchable molecules with specific electronic absorption bands remains challenging.
method Data-driven discovery pipeline using Gaussian processes for multitask learning.
result Multioutput Gaussian process (MOGP) trained on four photoswitch transition wavelengths outperforms single-task models and TD-DFT.
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.
Machine learning predicts electronic density of states for condensed matter.
problem Predicting the electronic density of states (DOS) in complex condensed matter systems.
method Developed a machine learning framework to predict DOS from density functional theory data, considering geometric configurations of atoms.
result Demonstrated the model's effectiveness in predicting DOS and its components for various silicon configurations.
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.
We discuss the essential self-adjointness of wave operators, as well as the limiting absorption principle, in generalizations of asymptotically Minkowski settings. This is obtained via using a Fredholm framework for inverting the spectral family first, and then refining its conclusions to show its dense range in L^2 wh…
The purpose of this paper is to study the property of the resolvent of the Laplace-Beltrami operator on a noncompact complete Riemannian manifold with various ends each of which has a different limit of the growth rate of the Riemannian measure at infinity, in particular, focusing on the limiting absorption principle. …
We use a Lagrangian perspective to show the limiting absorption principle on Riemannian scattering, i.e. asymptotically conic, spaces, and their generalizations. More precisely we show that, for non-zero spectral parameter, the `on spectrum', as well as the `off-spectrum', spectral family is Fredholm in function spaces…
We study the optimal dividend problem for a firm's manager who has partial information on the profitability of the firm. The problem is formulated as one of singular stochastic control with partial information on the drift of the underlying process and with absorption. In the Markovian formulation, we have a 2-dimensio…
New complete panel dataset for LMICs helps analyze innovation and development.
problem Lack of complete data for empirical analyses in LMICs.
method Predictive Mean Matching multiple imputation technique.
result Created a large dataset of 47 variables for 82 LMICs from 2005-2019.
In this paper, we study the non-linear diffusion equation associated with a particle system where the common drift depends on the rate of absorption of particles at a boundary. We provide an interpretation as a structural credit risk model with default contagion in a large interconnected banking system. Using the metho…
New protocol reduces communication costs for heterogeneous bandits over complex networks.
problem Minimizing group regret in a multi-agent, heterogeneous bandit setting over complex networks.
method Flooding with Absorption (FwA) protocol for heterogeneous bandits over complex networks.
result FwA protocol significantly reduces communication costs compared to flooding while maintaining similar regret performance.
Study controlled contagion with state-dependent killing, proving a comparison principle.
problem Analyzing controlled McKean--Vlasov contagion with state-dependent killing.
method Proof of a comparison principle using Wasserstein smooth-gauge comparison and killing-jump absorption estimates.
result Established a comparison principle for the two-population killed-particle HJB.
The paper calibrates shrinkage covariance estimators for spectral functionals in high dimensions.
problem Calibrating shrinkage covariance estimators for spectral functionals in high dimensions.
method Derives first-order null laws, distribution-free Davis-Kahan bands, and calibrated tests for spectral functionals under shrinkage.
result Calibrated tests and intervals for spectral functionals are provided, addressing the issue of estimation noise and shrinkage bias.
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.
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.
In this paper, we implement multi-label neural networks with optimal thresholding to identify gas species among a multi gas mixture in a cluttered environment. Using infrared absorption spectroscopy and tested on synthesized spectral datasets, our approach outperforms conventional binary relevance - partial least squar…
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.
The paper analyzes how open-end fund sales affect prices and returns.
problem How open-end fund sales impact prices and returns.
method Continuous-time market-clearing model to derive expected-return restrictions.
result Forced-sale pressure predicts actual fund selling and positive returns.
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.
A low-cost, robust, and simple mechanism to measure hemoglobin would play a critical role in the modern health infrastructure. Consistent sample acquisition has been a long-standing technical hurdle for photometer-based portable hemoglobin detectors which rely on micro cuvettes and dry chemistry. Any particulates (e.g.…
Study on liquidation games with market drop-out, proving unique equilibria.
problem Analyzing portfolio liquidation with market drop-out constraints.
method Proves existence and uniqueness of equilibria using integral equations.
result Existence and uniqueness of equilibria in both mean-field and finite-player games.
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.
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.
Enhanced X-ray polarimetry with deep learning for better exposure times.
problem Improving sensitivity of X-ray telescopic observations with imaging polarimeters.
method A weighted maximum likelihood combination of predictions from a deep ensemble of ResNet convolutional neural networks trained on Monte Carlo event simulations.
result Improves effective exposure times by ~45% for power-law source spectra.
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.
MethaneMapper detects methane emissions with high accuracy and reduced model size.
problem Challenges in detecting and quantifying methane emissions from AVIRIS-NG data.
method Spectral absorption wavelength aware transformer network, introducing two novel modules.
result Achieves 0.63 mAP in detection and reduces model size by 5x.
Prototype for adaptive electron microscopy scans reduces dose and time.
problem Reduce electron microscopy scan time and dose with minimal loss.
method Adaptive partial scanning with reinforcement learning.
result Reinforcement learning trained neural network optimizes scan paths.
We prove polynomial and exponential decay at infinity of eigen-vectors of partial differential operators related to radiation problems for time-harmonic generalized Maxwell systems in an exterior domain with non-smooth inhomogeneous, anisotropic coefficients converging near infinity with a certain rate towards the iden…
[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schrödinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the hydrogen atom. The numerically exact full configuration-interaction method is exponent…
Equivariant graph neural networks predict electron density for molecules, liquids, and solids.
problem Predicting electron density for molecules, liquids, and solids using machine learning.
method Equivariant graph neural networks for predicting electron density at query points.
result The model predicts electron density with accuracy beyond state of the art and significantly faster than traditional DFT methods.
This paper presents the results of an automated volatile organic compound (VOC) classification process implemented by embedding a machine learning algorithm into an Arduino Uno board. An electronic nose prototype is constructed to detect VOCs from three different fruits. The electronic nose is constructed using an arra…
We present a deep learning framework for wide-field, content-aware estimation of absorption and scattering coefficients of tissues, called Generative Adversarial Network Prediction of Optical Properties (GANPOP). Spatial frequency domain imaging is used to obtain ground-truth optical properties from in vivo human hands…
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 outline the theory of sets with distributive operations: multishelves and multispindles, with examples provided by semi-lattices, lattices and skew lattices. For every such a structure we define multi-term distributive homology and show some of its properties. The main result is a complete formula for the homology o…
Machine learning aids excited-state molecular dynamics studies.
problem Challenges in studying electronically excited states of molecules.
method Employing machine learning techniques for excited-state molecular dynamics.
result Highlight successes and challenges in machine learning for excited-state processes.
We consider the Dirac equation in flat Minkowski 3-space and rewrite it as the Maxwell equation in Minkowski 4-space with torsion. The torsion tensor is defined as the dual of the electromagnetic vector potential. Our model clearly distinguishes the electron and the positron without resorting to "negative frequencies":…
The paper presents a systematic review of state-of-the-art approaches to identify patient cohorts using electronic health records. It gives a comprehensive overview of the most commonly de-tected phenotypes and its underlying data sets. Special attention is given to preprocessing of in-put data and the different modeli…
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction …
Optimal market making strategy for electronic markets with persistent order flows.
problem Market making on electronic markets with persistent order flows.
method Formulated as a stochastic control problem, characterized by viscosity solutions, and implemented numerically.
result Characterization of an optimal market making strategy.
TeaNet uses GCNs to model complex atomic interactions inspired by electronic relaxation.
problem Creating a universal interatomic potential for all elements.
method Tensor-embedded atom network (TeaNet) using graph convolutional neural networks (GCNs).
result TeaNet achieves good performance (19 meV/atom) for structures and reactions involving elements from H to Ar.
Develops methods to learn correlation potentials for time-dependent Kohn-Sham systems.
problem Learning the correlation potential for time-dependent Kohn-Sham systems.
method Optimizing a least-squares objective subject to the TDKS equation using adjoints.
result Learned correlation potential models match ground truth electron densities and can have memory.
Symmetry-electronic fingerprints reveal competing magnetic phases in two-dimensional materials.
problem Predicting magnetic ground states, moments, and anisotropy in two-dimensional magnets.
method Introduce the symmetry-electronic fingerprint (SEF), a physically interpretable representation that encodes crystallographic symmetry operations, Wyckoff-site geometry, and site-resolved electronic structure.
result SEF-trained models accurately classify magnetic ordering and regress moments alongside anisotropy energies.
Method estimates section thickness and XY anisotropy in ssEM images.
problem Accurate 3D reconstructions require precise section thickness and XY anisotropy estimates.
method Non-parametric Bayesian regression of image statistics.
result Method has lower estimation error compared to existing methods.
A new method interprets astrophysical spectra using geometric paths to distinguish line profiles.
problem Tackling the indistinguishability of spectral line profiles under scalar summaries.
method Introduces a geometric representation of line profiles using rough path theory, mapping profiles to a common velocity grid and defining descriptors from path properties.
result Compact descriptors separate morphologies with similar scalar summaries, revealing ordered line structures.
AHEAD improves financial market efficiency through ad-hoc auctions.
problem Improving financial market efficiency and reducing transaction costs.
method Introducing a new matching design (AHEAD) for electronic markets where participants can trade at a fixed price and trigger auctions when unsatisfied.
result A Nash equilibrium is achieved in the market, and ad-hoc auctions are more relevant and efficient than periodic auctions and continuous limit order books.
Paper improves communication in decentralized federated learning for EHRs.
problem Efficiently learn from large, decentralized EHR databases.
method Fully decentralized federated learning with iterative local updates and reduced communication rounds.
result Significant reduction in communication rounds without compromising solution optimality.
Bayesian model predicts patient survival from sparse EHR data.
problem Analyzing EHR data with few samples and diverse information.
method Nonparametric probabilistic model using Bayesian trees.
result Improved survival trajectory predictions on patient data.
This paper explains how low-precision arithmetic causes loss spikes in deep learning models.
problem Loss spikes during long-term training of deep neural networks.
method Analyzes the impact of floating-point precision limits on gradient updates and feature means.
result Numerical Feature Inflation (NFI) explains loss spikes and rapid parameter norm growth.