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.
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.
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.
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…
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.
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.
Stability in clinical prediction models is crucial for transferability between studies, yet has received little attention. The problem is paramount in high dimensional data which invites sparse models with feature selection capability. We introduce an effective method to stabilize sparse Cox model of time-to-events usi…
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 study a Clifford algebra generalization of the quaternions and its relationship with braid group representations related to Majorana fermions. The Fibonacci model for topological quantum computing is based on the fusion rules for a Majorana fermion. Majorana fermions can be seen not only in the structu…
Cardea automates machine learning for EHRs, improving model building efficiency.
problem Lack of a trusted, open-source framework for automated machine learning in EHRs.
method Uses FHIR for data structure, AUTOML frameworks for feature engineering, model selection, and tuning, and an adaptive data assembler.
result Demonstrates framework's effectiveness on 5 prediction tasks, highlighting its flexibility and human competitiveness.
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.
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.
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.
Cryo-electron microscopy (cryo-EM) is an emerging experimental method to characterize the structure of large biomolecular assemblies. Single particle cryo-EM records 2D images (so-called micrographs) of projections of the three-dimensional particle, which need to be processed to obtain the three-dimensional reconstruct…
Cellular Electron Cryo-Tomography (CECT) is a powerful imaging technique for the 3D visualization of cellular structure and organization at submolecular resolution. It enables analyzing the native structures of macromolecular complexes and their spatial organization inside single cells. However, due to the high degree …
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.
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…
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.
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 …
ME2Vec learns medical entity vectors from EHR data.
problem Learning structured information from EHR data.
method Graph-based medical entity embedding using diverse graph embedding techniques.
result ME2Vec outperforms baselines in disease diagnosis prediction.
Paper proposes a graph network for EHR data that learns robust representations.
problem Learning robust representations for EHR data with implicit connections.
method Variationally regularized encoder-decoder graph network.
result Model outperforms existing methods in various EHR predictive tasks.
Effective modeling of electronic health records (EHR) is rapidly becoming an important topic in both academia and industry. A recent study showed that using the graphical structure underlying EHR data (e.g. relationship between diagnoses and treatments) improves the performance of prediction tasks such as heart failure…
New method generates diverse EHR data types while maintaining privacy.
problem Privacy risks in sharing EHRs across large scales.
method Refined GAN model, feature constraints, and utility measures.
result New model preserves EHR statistics, correlations, and constraints.
Proposes a method to derive knowledge graphs from EHR data.
problem Challenges in deriving generalizable knowledge from EHR data.
method Infer conditional dependency structure via a latent graphical block model (LGBM).
result Perfect recovery of block structure demonstrated.
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.
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.
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…
Framework harmonizes EHR data across institutions for better analysis.
problem Heterogeneity of medical codes and terminologies hinder EHR data analysis.
method MASH (Multi-source Automated Structured Hierarchy) uses neural optimal transport and learned hyperbolic embeddings to align and structure EHR data.
result MASH generates interpretable hierarchical graphs for unstructured local laboratory codes.
The paper extracts structured data from physician-patient conversations, reducing clerical burden.
problem Mining insights from physician-patient conversations for electronic health record documentation.
method Created a dataset of transcripts and summaries, extracted noteworthy utterances, and improved model performance.
result Extracting noteworthy utterances significantly boosts model performance for recognizing diagnoses and RoS abnormalities.
Electron Cryo-Tomography (ECT) enables 3D visualization of macromolecule structure inside single cells. Macromolecule classification approaches based on convolutional neural networks (CNN) were developed to separate millions of macromolecules captured from ECT systematically. However, given the fast accumulation of ECT…
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.
HCL learns shared and modality-specific latent representations for multimodal data.
problem Binary shared-private decomposition inadequately represents shared information across subsets of modalities.
method Hierarchical Contrastive Learning framework combining latent-variable formulation, structural sparsity, and contrastive objective.
result HCL accurately recovers hierarchical structure and improves predictive performance on multimodal data.
Enhancing spectral embedding for low-dimensional embeddings in rare disease cohorts
problem Representing clinical concepts and patients in electronic health records
method Spectral-based unsupervised learning with flexible knowledge transfer
result Outperforms competing approaches in challenging scenarios
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…
[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…
Bayesian hypergraph inference models disease pathways from EHR data.
problem Modeling rare diseases influenced by shared risk factors.
method Bayesian hypergraph inference framework reframing multi-disease modeling.
result Interpretable disease pathways and well-calibrated uncertainty quantification.
We analyze empirical data from the internet auction site Aukro.cz. The time series of activity shows truncated fractal structure on scales from about 1 minute to about 1 day. The distribution of waiting times as well as the distribution of number of auctions within fixed interval is a power law, with exponents 1.5 an…
Deep learning models exhibit state-of-the-art performance for many predictive healthcare tasks using electronic health records (EHR) data, but these models typically require training data volume that exceeds the capacity of most healthcare systems. External resources such as medical ontologies are used to bridge the da…
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.
Federated learning for Bayesian clustering of large datasets.
problem Bayesian model-based clustering of large-scale binary and categorical data.
method Federated variational inference with local merge and delete moves in parallel batches, followed by global merge moves.
result Empirical validation shows superior performance compared to existing algorithms.
New model captures patient-level EHR data efficiently.
problem Irregular EHR code timing and lack of temporal structure.
method Latent factor point process model with Fourier-Eigen embedding.
result Efficiently captures subgroup-specific temporal patterns.
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":…
New model accurately predicts chemical bond breaking.
problem Challenges in describing bond breaking in quantum chemistry.
method Pretrained deep neural network wavefunction model Orbformer.
result Consistently converges to chemical accuracy (1 kcal/mol).
Paper proposes multimodal contrastive learning for EHR data.
problem Separate treatment of structured and unstructured EHR data.
method Proposes a multimodal feature embedding generative model and a multimodal contrastive loss.
result Multimodal learning yields better feature representation than single-modality learning.
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…