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.
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.
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.
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.
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.
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.
Develops machine learning models for excited states of CH2NH2+.
problem Accurately predicting excited-state properties and couplings for CH2NH2+.
method Combines neural networks and kernel ridge regression, encoding electronic states in inputs.
result Improved accuracy in predicting excited-state properties and couplings.
Model predicts patient trajectories and interventions from EMR data.
problem Forecasting patient outcomes from EMR data.
method Deep state space generative model capturing latent state dynamics.
result Model outperforms state-of-the-art methods on real EMR data.
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.
Accurate real-time monitoring systems of influenza outbreaks help public health officials make informed decisions that may help save lives. We show that information extracted from cloud-based electronic health records databases, in combination with machine learning techniques and historical epidemiological information,…
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…
[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…
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.
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.
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.
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule…
Learning from data has led to a paradigm shift in computational materials science. In particular, it has been shown that neural networks can learn the potential energy surface and interatomic forces through examples, thus bypassing the computationally expensive density functional theory calculations. Combining many-bod…
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.
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.
New model predicts molecular wavefunctions and densities with unprecedented accuracy.
problem Challenging task of predicting wavefunctions due to molecular rotations.
method Introduces SE(3)-equivariant operations for deep learning.
result Achieves speedups and error reductions over ab initio methods.
Model predicts patient outcomes from EHR data by limiting feature interactions.
problem Predicting patient outcomes from noisy, missing EHR data.
method Recurrent neural network with feature interaction restriction.
result Improvement in AU-ROC for mortality prediction (1.1% improvement, p<0.01).
Study develops electronic phenotypes of ICU patient acuity.
problem Limited time for patient acuity assessments and imprecise clinical trajectory prediction.
method Developed electronic phenotypes using automated variable retrieval in electronic health records.
result Identified three phenotypes: persistently stable, persistently unstable, and transitioning from unstable to stable.
We study D3-brane theories that are dually described as deformations of two different N=2 superconformal theories with massless monopoles and dyons. These arise at the self-intersection of a seven-brane in F-theory, which cuts out a link on a small three-sphere surrounding the self-intersection. The spectru…
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.
Predicting the biological function of molecules, be it proteins or drug-like compounds, from their atomic structure is an important and long-standing problem. Function is dictated by structure, since it is by spatial interactions that molecules interact with each other, both in terms of steric complementarity, as well …
Deep learning predicts opioid use disorder risk in patients.
problem Identifying patients at high risk of opioid use disorder.
method Applied LSTM models to analyze electronic health records of opioid users.
result LSTM model outperformed other methods with F1 score of 0.8023 and AUCROC of 0.9369.
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.
Clinical outcome prediction based on the Electronic Health Record (EHR) plays a crucial role in improving the quality of healthcare. Conventional deep sequential models fail to capture the rich temporal patterns encoded in the longand irregular clinical event sequences. We make the observation that clinical events at a…
Electronic health records are an increasingly important resource for understanding the interactions between patient health, environment, and clinical decisions. In this paper we report an empirical study of predictive modeling of several patient outcomes using three state-of-the-art machine learning methods. Our primar…
Develops methods to learn optimal treatment regimes using causal tree methods.
problem Lack of methods for estimating treatment effects and handling complex patient data.
method Causal tree and causal forest methods for estimating heterogeneous treatment effects.
result Outperforms state-of-the-art baselines in cumulative regret and percentage of optimal decisions.
FlowLLM uses LLMs and flow matching to efficiently generate novel materials.
problem Challenging material discovery due to vast chemical space.
method Combines LLMs and Riemannian flow matching to design novel crystalline materials.
result Significantly increases generation rate of stable materials and unique crystals.
MedGraph learns patient visit embeddings from EMRs, capturing both attributes and temporal sequences.
problem Limited EMR embedding methods fail to capture patient demographics, utilisation, and code descriptions.
method MedGraph constructs an attributed bipartite graph and uses a point process to model temporal sequences.
result MedGraph outperforms state-of-the-art methods in medical risk prediction tasks.
This study improves AKI prediction precision using CNN on EHR data.
problem Improving early prediction of AKI in ICU patients.
method Convolutional Neural Network (CNN) on EHR data.
result Best AUROC up to 0.988 on MIMIC-III and 0.936 on eICU data sets.
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…
SWoTTeD discovers hidden temporal patterns in EHR data.
problem Complex temporal patterns in EHR data.
method Sliding Window for Temporal Tensor Decomposition (SWoTTeD) with constraints and regularizations.
result SWoTTeD achieves at least as accurate reconstruction as state-of-the-art models and extracts meaningful temporal phenotypes.
Improved functional data modeling with modern imputation methods.
problem Estimating complex non-linear models with sparsely and irregularly sampled functional data.
method Modified multiple imputation methods combining MissForest and Local Linear Forest.
result New imputation methods produce better estimates than existing methods.
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":…
Neural networks (NNs) have become the state of the art in many machine learning applications, especially in image and sound processing [1]. The same, although to a lesser extent [2,3], could be said in natural language processing (NLP) tasks, such as named entity recognition. However, the success of NNs remains depende…
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.
Quantum hybrid vision transformers improve event classification in high energy physics.
problem Excessive computational resources for training and deploying vision transformer models.
method Constructed quantum hybrid vision transformers for high energy physics event classification.
result Quantum hybrid models achieve comparable performance to classical models with fewer parameters.
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.
New model predicts particle precipitation from magnetosphere to ionosphere.
problem Improving prediction of electron particle precipitation from magnetosphere to ionosphere.
method Compilation of new database, use of machine learning (ML) tools, neural network (PrecipNet).
result PrecipNet achieves >50% reduction in errors and better captures dynamic changes.
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.
Cellular Electron CryoTomography (CECT) is a 3D imaging technique that captures information about the structure and spatial organization of macromolecular complexes within single cells, in near-native state and at sub-molecular resolution. Although template matching is often used to locate macromolecules in a CECT imag…
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.
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.