Automated VOC classification using embedded machine learning.
problem Classifying volatile organic compounds (VOCs) from electronic nose data.
method Embedded machine learning algorithm on Arduino Uno for VOC detection.
result 99% classification accuracy achieved in embedded solution.
New method uses QMC and deep learning for accurate diffusivity in random domains.
problem Accurate modeling of exciton diffusion in organic semiconductors with high-dimensional randomness.
method Quasi-Monte Carlo sampling for training data and deep neural network for function extraction.
result Highly accurate and efficient estimation of exciton diffusion length over the entire parameter space.
Machine learning constructs problem-based medical records from electronic health records.
problem Difficulty in finding relevant medical information for clinical questions.
method Knowledge base completion using machine learning on electronic health records.
result Automatic construction of problem-based groupings of medications, procedures, and lab tests.
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 …
Deep learning speeds up design of organic photovoltaic structures.
problem Designing optimal organic photovoltaic structures is expensive and intractable.
method Introduced a CNN architecture as a fast surrogate for structure-property mapping and used it for robust microstructural design.
result Deep learning accelerates the design process for enhancing photovoltaic device performance.
Atoms and molecules are important conceptual entities we invented to understand the physical world around us. The key to their usefulness lies in the organization of nuclear and electronic degrees of freedom into a single dynamical variable whose time evolution we can better imagine. The use of such effective variables…
We introduce multiscale invariant dictionaries to estimate quantum chemical energies of organic molecules, from training databases. Molecular energies are invariant to isometric atomic displacements, and are Lipschitz continuous to molecular deformations. Similarly to density functional theory (DFT), the molecule is re…
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.
Transfer learning boosts chemically accurate neural network potentials for organic molecules.
problem Developing accurate interatomic potentials from ab-initio data.
method Discriminative fine-tuning of pre-trained neural networks.
result Fine-tuning with energy labels alone can achieve accurate atomic forces.
Study identifies sepsis subpopulations for better ICU prediction.
problem Lack of stratified sepsis subpopulations in ICU EHR predictions.
method Stratified sepsis subpopulations identified using machine learning.
result Machine learning models perform better with stratified subpopulations.
Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing number of calculated electronic properties of previously synthesized organic crysta…
Paper predicts medication non-adherence in cancer patients using ML.
problem Predicting and understanding medication non-adherence in cancer patients.
method Developed ML models to predict non-adherence, fine-tuned by oncologists.
result Improved support for cancer patients through ML risk scores.
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…
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.
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.
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.
Generative model for 3D molecules respects symmetry for targeted properties.
problem Infeasibility of exhaustive exploration in chemical space.
method Symmetry-adapted 3D point set generation neural network.
result Model generates molecules with desired properties like small HOMO-LUMO gap.
Introduces MFVDM for high-dimensional data analysis.
problem Non-linear dimensionality reduction of high-dimensional datasets.
method Combines multiple unitary irreducible representations for nonlinear embeddings.
result Achieves better nearest neighbor search and alignment estimation on noisy data.
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.
Enhances understanding of patient healthcare journeys using self-attention.
problem Capturing hidden dependencies in multi-level patient journey data.
method Proposes a multi-level self-attention network (MusaNet) for encoding patient journeys.
result MusaNet produces higher-quality representations than state-of-the-art methods.
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.
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.
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.
A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge regression models on well-studied data sets of small organic mole…
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.
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.
Cellular Electron Cryo-Tomography (CECT) is a powerful 3D imaging tool for studying the native structure and organization of macromolecules inside single cells. For systematic recognition and recovery of macromolecular structures captured by CECT, methods for several important tasks such as subtomogram classification a…
Prediction of the future trajectory of a disease is an important challenge for personalized medicine and population health management. However, many complex chronic diseases exhibit large degrees of heterogeneity, and furthermore there is not always a single readily available biomarker to quantify disease severity. Eve…
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.
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.
Cryo-em images are found to be low-dimensional.
problem Understanding the geometric structure of cryo-em data.
method Applied manifold learning techniques to CryoSBI representations.
result Cryo-em data inherently populate low-dimensional manifolds.
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.
Framework allows organizations to collaborate on learning tasks securely.
problem Limited collaboration due to security constraints.
method Assisted Learning framework for supervised learning tasks.
result Near-oracle learning performance achieved without revealing sensitive information.
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.
Deep learning models improved sentence similarity in medical records.
problem Improving sentence similarity in electronic medical records.
method Developed models using traditional machine learning and deep learning approaches, pre-trained sentence embeddings on biomedical corpora.
result Ensembled model achieved a Person correlation coefficient of 0.8528.
Neural network predicts electron-ionization mass spectra quickly.
problem Identifying unknown molecules not in existing libraries.
method Lightweight neural network model for predicting mass spectra.
result High accuracy predictions of small molecule mass spectra.
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.
Improving the quality of end-of-life care for hospitalized patients is a priority for healthcare organizations. Studies have shown that physicians tend to over-estimate prognoses, which in combination with treatment inertia results in a mismatch between patients wishes and actual care at the end of life. We describe a …
Deep learning wave function improves quantum chemistry calculations.
problem Solving the electronic Schrödinger equation for complex molecules is computationally expensive.
method PauliNet, a deep learning wave function ansatz that incorporates physics and is trained with VMC.
result PauliNet achieves nearly exact solutions and outperforms other methods for various molecules.
Paper proposes a method to reduce sensor drift in electronic noses.
problem Sensor drift in electronic noses.
method Discriminative subspace projection approach.
result The method minimizes within-class variance and maximizes between-class variance using label information.
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…
Improves topic modeling for multi-collection corpora.
problem Challenges in text mining from multi-collection corpora.
method Compound Latent Dirichlet Allocation (cLDA) model and MCMC methods.
result cLDA model identifies topic proportions across multiple collections.
Unified machine learning predicts molecular wavefunctions efficiently.
problem Lack of explicit electronic structure in machine learning models for chemistry.
method Deep neural network for quantum mechanical wavefunction prediction.
result Efficient prediction of molecular wavefunctions with full electronic structure access.
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 …
The paper discusses challenges and solutions in trading using AI.
problem Challenges in data-driven learning for electronic trading.
method Explains neural information processing and machine learning approaches.
result Outlines the challenges and solutions in trading AI.
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.