Deep QMC method accurately computes electronic excited states.
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Develops methods to learn correlation potentials for time-dependent Kohn-Sham systems.
Framework learns inter-electronic potential for molecular dynamics.
[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…
Many important forms of data are stored digitally in XML format. Errors can occur in the textual content of the data in the fields of the XML. Fixing these errors manually is time-consuming and expensive, especially for large amounts of data. There is increasing interest in the research, development, and use of automat…
Machine learning aids excited-state molecular dynamics studies.
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,…
Prototype for adaptive electron microscopy scans reduces dose and time.
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…
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…
Cardea automates machine learning for EHRs, improving model building efficiency.
AI predicts medical specialty diagnostic choices from EHR records.
New method trains deep neural networks for non-interacting kinetic-energy functionals in DFT.
ARX models predict thermal behavior of WBG semiconductors accurately.
New model predicts molecular wavefunctions and densities with unprecedented accuracy.
We apply Arnold's theory of generic smooth plane curves to Stark-Zeeman systems. This is a class of Hamiltonian dynamical systems that describes the dynamics of an electron in an external electric and magnetic field, and includes many systems from celestial mechanics. Based on Arnold's -invariant, we introduce inv…
We developed an explainable artificial intelligence (AI) early warning score (xAI-EWS) system for early detection of acute critical illness. While maintaining a high predictive performance, our system explains to the clinician on which relevant electronic health records (EHRs) data the prediction is grounded. Acute cri…
Data-driven approach discovers molecular photoswitches with separated electronic absorption bands.
The Hamilton-Jacobi problem is revisited bearing in mind the consequences arising from a possible bi-Hamiltonian structure. The problem is formulated on the tangent bundle for Lagrangian systems in order to avoid the bias of the existence of a natural symplectic structure on the cotangent bundle. First it is developed …
Study on electronic banking satisfaction in Nigeria.
The past decade has seen an explosion in the amount of digital information stored in electronic health records (EHR). While primarily designed for archiving patient clinical information and administrative healthcare tasks, many researchers have found secondary use of these records for various clinical informatics tasks…
PEHRT harmonizes EHR data for translational research.
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…
Machine learning constructs problem-based medical records from electronic health records.
Electronic health record (EHR) systems are used extensively throughout the healthcare domain. However, data interchangeability between EHR systems is limited due to the use of different coding standards across systems. Existing methods of mapping coding standards based on manual human experts mapping, dictionary mappin…
Method learns molecular Hamiltonian for accurate electron dynamics predictions.
Neural TPPs improve EHR modelling efficiency.
DenSNet learns electron densities for molecular dynamics, enabling accurate spectroscopic predictions.
The wide implementation of electronic health record (EHR) systems facilitates the collection of large-scale health data from real clinical settings. Despite the significant increase in adoption of EHR systems, this data remains largely unexplored, but presents a rich data source for knowledge discovery from patient hea…
Agent-based model simulates speculative electronic market with price bubbles.
This paper examines the intra-day seasonality of transacted limit and market orders in the DEM/USD foreign exchange market. Empirical analysis of completed transactions data based on the Dealing 2000-2 electronic inter-dealer broking system indicates significant evidence of intraday seasonality in returns and return vo…
It is crucial for the wine industry to have methods like electronic nose systems (E-Noses) for real-time monitoring thresholds of acetic acid in wines, preventing its spoilage or determining its quality. In this paper, we prove that the portable and compact self-developed E-Nose, based on thin film semiconductor (SnO2)…
This paper presents an example of how demographical characteristics of patients influence their susceptibility to certain medical conditions. In this paper, we investigate the association of health conditions to age of patients in a heterogeneous population. We show that besides the symptoms a patients is having, the a…
We apply generative adversarial network (GAN) technology to build an event generator that simulates particle production in electron-proton scattering that is free of theoretical assumptions about underlying particle dynamics. The difficulty of efficiently training a GAN event simulator lies in learning the complicated …
Excited-state dynamics simulations are a powerful tool to investigate photo-induced reactions of molecules and materials and provide complementary information to experiments. Since the applicability of these simulation techniques is limited by the costs of the underlying electronic structure calculations, we develop an…
Machine learning predicts electronic density of states for condensed matter.
The Duffing oscillator's parameters are identified online using variational message passing.
Confidentiality of patient information is an essential part of Electronic Health Record System. Patient information, if exposed, can cause a serious damage to the privacy of individuals receiving healthcare. Hence it is important to remove such details from physician notes. A system is proposed which consists of a deep…
High Frequency Trading (HFT) represents an ever growing proportion of all financial transactions as most markets have now switched to electronic order book systems. The main goal of the paper is to propose continuous time equations which generalize the self-financing relationships of frictionless markets to electronic …
The use of machine learning systems to support decision making in healthcare raises questions as to what extent these systems may introduce or exacerbate disparities in care for historically underrepresented and mistreated groups, due to biases implicitly embedded in observational data in electronic health records. To …
Spectral analysis detects structural changes in financial networks.
Equivariant graph neural networks predict electron density for molecules, liquids, and solids.
Recently, the notion of cryptocurrencies has come to the fore of public interest. These assets that exist only in electronic form, with no underlying value, offer the owners some protection from tracking or seizure by government or creditors. We model these assets from the perspective of asset flow equations developed …
This paper measures and compares the tail risks of limit and market orders using Extreme Value Theory. The analysis examines realised tail outcomes using the Dealing 2000-2 electronic broking system based on completed transactions rather than the more common analysis of indicative quotes. In general, limit and market o…
A new method predicts electron density accurately from atom-centered models.
New method identifies sepsis-related patient features in EMR data.
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…