A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
DenSNet learns electron densities for molecular dynamics, enabling accurate spectroscopic predictions.
A new method predicts electron density accurately from atom-centered models.
Equivariant graph neural networks predict electron density for molecules, liquids, and solids.
Machine learning predicts electronic density of states for condensed matter.
Framework learns inter-electronic potential for molecular dynamics.
Develops methods to learn correlation potentials for time-dependent Kohn-Sham systems.
Method learns molecular Hamiltonian for accurate electron dynamics predictions.
Algorithm aligns 3D density maps using Wasserstein distance.
New method trains deep neural networks for non-interacting kinetic-energy functionals in DFT.
New model predicts molecular wavefunctions and densities with unprecedented accuracy.
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with fewer than 100 training densities. A predictor identifies if a test density is …
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly accurate self-consistent densities and molecular forces are found, indicating the…
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 …
Privacy-preserving synthetic data from EHRs for learning and inference.
We suggest an alternative mathematical model for the electron in which the dynamical variables are a coframe (field of orthonormal bases) and a density. The electron mass and external electromagnetic field are incorporated into our model by means of a Kaluza-Klein extension. Our Lagrangian density is proportional to ax…
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…
Data-driven approach discovers molecular photoswitches with separated electronic absorption bands.
Physics-informed ML models improve turbulence understanding in fusion plasmas.
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we compute invariant "solid harmonic scattering coefficients" that account for di…
Nanowire field-effect sensors have recently been developed for label-free detection of biomolecules. In this work, we introduce a computational technique based on Bayesian estimation to determine the physical parameters of the sensor and, more importantly, the properties of the analyte molecules. To that end, we first …
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…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
A universal interatomic potential for an arbitrary set of chemical elements is urgently needed in computational materials science. Graph convolution neural network (GCN) has rich expressive power, but previously was mainly employed to transport scalars and vectors, not rank tensors. As classic interatomic poten…
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…
Constructing of molecular structural models from Cryo-Electron Microscopy (Cryo-EM) density volumes is the critical last step of structure determination by Cryo-EM technologies. Methods have evolved from manual construction by structural biologists to perform 6D translation-rotation searching, which is extremely comput…
Study predicts turbulent electric fields in fusion plasmas using deep learning.
Study on electronic banking satisfaction in Nigeria.
Deep QMC methods use neural networks to solve quantum chemistry problems.
Clustering is an essential technique for discovering patterns in data. The steady increase in amount and complexity of data over the years led to improvements and development of new clustering algorithms. However, algorithms that can cluster data with mixed variable types (continuous and categorical) remain limited, de…
New model captures patient-level EHR data efficiently.
Machine learning model predicts DFT total energy to complete basis set limit.
Proposes a new model for predicting chronic conditions over time.
Deep QMC method accurately computes electronic excited states.
Researchers created an accurate kinetic energy functional for materials modeling.
Agent-based model simulates speculative electronic market with price bubbles.
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 …
Prototype for adaptive electron microscopy scans reduces dose and time.
We develop a novel method for detection of signals and reconstruction of images in the presence of random noise. The method uses results from percolation theory. We specifically address the problem of detection of multiple objects of unknown shapes in the case of nonparametric noise. The noise density is unknown and ca…
[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 multi-scale model predicts atomic-scale properties using both local and long-range information.
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…
Machine learning aids excited-state molecular dynamics studies.
Automated protein structure prediction from cryo-EM 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…
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.
Symmetry-electronic fingerprints reveal competing magnetic phases in two-dimensional materials.