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.
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.
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 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.
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.
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.
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.
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 …
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.
Algorithm aligns 3D density maps using Wasserstein distance.
problem Aligning 3D density maps in cryogenic electron microscopy.
method Minimizing 1-Wasserstein distance after rigid transformation using Bayesian optimization.
result Improved accuracy and efficiency in protein molecule alignment.
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…
New method trains deep neural networks for non-interacting kinetic-energy functionals in DFT.
problem Lack of exact relationship between electron density and non-interacting kinetic energy.
method Variational principle to regularize machine-learned density functionals.
result Excellent results on kinetic-energy functionals for various systems.
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…
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.
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.
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 …
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…
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…
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.
Privacy-preserving synthetic data from EHRs for learning and inference.
problem Sharing sensitive EHR data while maintaining patient privacy.
method Differentially private normalizing flows for density estimation and variational inference.
result Privacy-preserving synthetic data can yield good utility at a reasonable privacy cost.
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…
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 QMC methods use neural networks to solve quantum chemistry problems.
problem Solving the electronic Schrödinger equation from first principles.
method Quantum Monte Carlo with neural network wavefunctions.
result Highly accurate solutions at reduced computational cost.
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.
Physics-informed ML models improve turbulence understanding in fusion plasmas.
problem Improving turbulence modeling in fusion plasma devices.
method Physics-informed deep learning framework constrained by PDEs.
result Direct quantitative comparisons of turbulent fields between theory and gyrokinetic models.
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…
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 …
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 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 ≥2 tensors. As classic interatomic poten…
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 …
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…
We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems with two goals: learning atomic potential energy surfaces for use in Molecular Dynamics simulations, and learning ground…
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…
Study predicts turbulent electric fields in fusion plasmas using deep learning.
problem Predicting turbulent electric fields in fusion plasmas.
method Physics-informed deep learning, drift-reduced Braginskii theory, experimental data.
result Neutrals broaden turbulent field amplitudes and increase shearing rates.
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.
We consider nonparametric estimation of the state price density encapsulated in option prices. Unlike usual density estimation problems, we only observe option prices and their corresponding strike prices rather than samples from the state price density. We propose to model the state price density directly with a nonpa…
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.
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.
Machine learning model predicts DFT total energy to complete basis set limit.
problem Finding a model to extrapolate DFT calculations to complete basis set limit.
method Quantile-random-forest model trained on binary solids data.
result Random-forest model achieves <25% symmetric MAPE for both DFT codes.
Clinical forecasting based on electronic medical records (EMR) can uncover the temporal correlations between patients' conditions and outcomes from sequences of longitudinal clinical measurements. In this work, we propose an intervention-augmented deep state space generative model to capture the interactions among clin…
Proposes a new model for predicting chronic conditions over time.
problem Predicting complex relationships between multiple chronic conditions.
method Continuous time Bayesian network with adaptive regularization for structure and parameter learning.
result Proposed model provides sparse, intuitive representation of chronic condition relationships.
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.
Researchers created an accurate kinetic energy functional for materials modeling.
problem Lack of accurate analytic kinetic energy functionals for large-scale ab initio materials modeling.
method Interpretative machine learning of crystal cell-averaged kinetic energy densities guided by a hybrid Gaussian process regression - neural network (GPR-NN) method.
result Constructed an analytic kinetic energy functional that reproduces Kohn-Sham DFT energy-volume curves with sufficient accuracy.
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…