Deep learning improves OFDFT for molecular systems.
problem Limited accuracy of OFDFT for non-periodic molecular systems.
method M-OFDFT using deep learning to approximate kinetic energy density.
result Achieves comparable accuracy to Kohn-Sham DFT on large molecules.
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.
Reconstruction of density functions and their characteristic functions by radial basis functions with scattered data points is a popular topic in the theory of pricing of basket options. Such functions are usually entire or admit an analytic extension into an appropriate tube and "bell-shaped" with rapidly decaying tai…
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.
Bayesian inference reconstructs external potentials in DFT for many-particle systems.
problem Reconstructing external potentials in classical density-functional theory (DFT) for many-particle systems.
method Combines Bayesian inference with classical DFT to probabilistically reconstruct external potentials.
result Accurately infers external potentials and density profiles with uncertainty quantification.
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.
Optimizes kernel density ratios for better predictions and information measures.
problem Improving accuracy of kernel density estimates for density ratios.
method Derives an optimal weight function using calculus of variations.
result Reduces bias in kernel density estimates, leading to improved prediction posteriors and information-theoretic measures.
Tree-based synthesis improves forecast accuracy in GDP and inflation.
problem Improving forecast accuracy in GDP and inflation.
method Developed a nonparametric synthesis function using regression trees.
result Tree-based synthesis leads to improved forecast accuracy.
A number of fundamental quantities in statistical signal processing and information theory can be expressed as integral functions of two probability density functions. Such quantities are called density functionals as they map density functions onto the real line. For example, information divergence functions measure t…
Paper develops estimators for unbounded density ratios with applications in error control.
problem Estimating density ratios with unbounded domains and ranges.
method Least squares and logistic regression loss functions for density ratio estimation.
result Established upper bounds on estimation errors with optimal rates for unbounded density ratios.
Triangular map is a recent construct in probability theory that allows one to transform any source probability density function to any target density function. Based on triangular maps, we propose a general framework for high-dimensional density estimation, by specifying one-dimensional transformations (equivalently co…
The paper introduces a new method to find meaningful data subsets in multivariate probability density functions.
problem Finding meaningful data subsets in multivariate probability density functions.
method The paper defines an abstract bump construct based on curvature functionals of the probability density and proposes a multivariate implementation of Good and Gaskins' original concave bumps.
result The method provides theoretical results for asymptotic consistency of bump boundaries and confidence regions.
We propose a new approach to the value distribution theory of entire holomorphic curves. We define a ``packing density'' of an entire holomorphic curve, and show that it has various non-trivial properties. We prove a ``gap theorem'' for holomorphic maps from elliptic curves to the complex projective space, and study th…
Improved density estimation for mixed discrete-continuous data.
problem Inconsistent density estimation for mixtures of continuous and discrete data.
method Modification of existing nonparametric density estimation methods to handle mixed discrete-continuous data.
result Improved consistency and empirical performance for mixed discrete-continuous data.
GBHT uses gradient boosting for density estimation with theoretical guarantees.
problem Density estimation for unsupervised learning.
method Gradient Boosting Histogram Transform (GBHT) with Negative Log Likelihood loss.
result GBHT achieves faster convergence rates and better performance than base learners in density estimation.
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.
The paper analyzes how a known density function can be deviated by a mixture distribution as more data is collected.
problem Modeling the deviation of a known density function when more data is collected.
method A novel distinguishability notion is used to establish rates of convergence for maximum likelihood estimates of the deviated proportion and latent mixing measure.
result Rates of convergence for the maximum likelihood estimates of the deviated proportion and latent mixing measure are established under the Wasserstein metric.
We consider differential operators acting on densities of arbitrary weights on manifold M identifying pencils of such operators with operators on algebra of densities of all weights. This algebra can be identified with the special subalgebra of functions on extended manifold M^. On one hand there is a canonical…
Deep learning speeds spectral density estimation for large 2D/3D grids.
problem Computational challenges in estimating spectral densities for large grids.
method Deep learning neural network for spectral density estimation.
result Deep learning estimator is a universal approximator and faster than existing methods.
Machine learning predicts liquid water properties from cluster data.
problem Accuracy of bulk properties from machine-learned potentials is limited by training data.
method Local, atom-centred descriptors enable prediction of bulk properties from cluster data.
result Excellent agreement with experimental and theoretical counterparts of liquid water properties.
Unified theory for causal inference using various methods.
problem Estimating causal effects in ATE estimation.
method Riesz regression, covariate balancing, DRE, TMLE, matching estimator.
result Unified theory integrating multiple methods for ATE estimation.
We present the theory of pseudodifferential operators acting on a vector orbibundle over an orbifold, construct the zeta function of an elliptic pseudodifferential operator and show the existence of a meromorphic extension to the complex plane with at most simple poles. We give formulas for generalized densities on the…
Density destructors simplify complex PDFs to maximize entropy, linking to information theory.
problem Complex multivariate PDFs are hard to analyze.
method Invertible transforms that progressively remove structure from PDFs.
result Density destructors can improve estimates of information theoretic quantities.
Paper connects probability density cuts to graph theory eigenfunctions.
problem Developing sparse cuts for probability densities.
method Defines sparse cuts and principal eigenfunctions for probability densities, proving Cheeger and Buser inequalities.
result No such inequalities hold for prior definitions, proving new inequalities for probability densities.
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 …
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.
The diameter function is a topological Morse function.
problem The relationship between systole and diameter functions on Teichmüller space.
method Mapping class group-equivariant topological Morse function approach.
result The diameter function on Teichmüller space is a topological Morse function.
Important information concerning a multivariate data set, such as clusters and modal regions, is contained in the derivatives of the probability density function. Despite this importance, nonparametric estimation of higher order derivatives of the density functions have received only relatively scant attention. Kernel …
A method for eliciting expert beliefs using preferential questions and normalizing flows.
problem Eliciting high-dimensional probability distributions from noisy judgments.
method Normalizing flows based on preferential questions with a novel functional prior.
result The method allows for the inference of arbitrarily flexible densities from preferential judgments.
A new method improves density ratio estimation efficiency and accuracy.
problem Density ratio estimation trade-off between quality and efficiency.
method One-step Score-based Density Ratio Estimation (OS-DRE) combining analytic and solver-free approach.
result OS-DRE offers a favorable balance between estimation quality and inference efficiency.
We introduce a unified framework for solving first passage times of time-homogeneous diffusion processes. According to the killed version potential theory and the perturbation theory, we are able to deduce closed-form solutions for probability densities of single-sided level crossing problem. The framework is applicabl…
Spectral density matrix estimation of multivariate time series is a classical problem in time series and signal processing. In modern neuroscience, spectral density based metrics are commonly used for analyzing functional connectivity among brain regions. In this paper, we develop a non-asymptotic theory for regularize…
Conformal Prediction Regions match Imprecise Highest Density Regions under consonance.
problem Matching conformal prediction regions with highest density regions.
method Using consonance and the Imprecise Probability theory of clouds.
result Imprecise Highest Density Regions are equivalent to Conformal Prediction Regions under consonance.
The need to estimate smooth probability distributions (a.k.a. probability densities) from finite sampled data is ubiquitous in science. Many approaches to this problem have been described, but none is yet regarded as providing a definitive solution. Maximum entropy estimation and Bayesian field theory are two such appr…
Develops spherical density-equalizing maps for closed surfaces.
problem Lack of methods for genus-0 closed surfaces.
method Conformal parameterization onto unit sphere, density equalization, quasi-conformal theory, harmonic energy, landmark constraints.
result Landmark-aligned spherical density-equalizing maps balancing different distortion measures.
The paper develops a theory of conformal density at infinity for groups with contracting elements.
problem Understanding conformal dynamics at infinity for groups with contracting elements.
method Introducing a class of convergence boundary and establishing the basic theory of conformal density on it.
result Unified theory of conformal density on various boundaries for different types of groups.
New offline RL method works with limited data and function approximators.
problem Sample efficiency with limited data and weak function approximators.
method Pessimistic algorithm based on version space formed by marginalized importance sampling (MIS), with gap assumption.
result Guarantees sample efficiency for simple algorithm under specific assumptions.
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…
Paper tackles unbounded density ratio estimation for covariate shift adaptation.
problem Understudied challenge in statistical learning: unbounded density ratios.
method Three-step estimation method: relative density ratio, truncation, and transformation.
result Established rigorous convergence guarantees for density ratio and regression estimators.
Establishes Poincaré's lemma for formal manifolds.
problem Developing smooth relative Lie algebra homologies and cohomologies.
method Theory of formal manifolds and formal Lie groups.
result Poincaré's lemma for de Rham complexes with formal functions and generalized functions.
Proposes a new method for generating synthetic data using copula flows.
problem Challenges of current synthetic data generation methods, especially with mixed real and categorical variables.
method Uses normalizing flows to learn copula density and univariate marginals based on copula theory.
result Demonstrates improved synthetic data generation and density estimation.
Study optimizes growth rate for investors with long-only constraints.
problem Maximizing growth rate under drift uncertainty and long-only constraints.
method Developed a finite dimensional approximation for concave functionally generated portfolios.
result Proved uniqueness and existence for optimal portfolios under long-only constraints.
A neural network method estimates densities from characteristic functions.
problem Estimating fixed-horizon probability densities from empirical characteristic functions.
method Data-driven Fourier-mixture neural-network method trained in Fourier space.
result Competitive performance and clear gains on heavy-tailed targets.
Study shows Sobolev functions on non-compact manifolds can't be approximated by smooth compactly supported functions.
problem Sobolev functions on non-compact manifolds cannot be approximated by smooth compactly supported functions.
method Analysis of Sobolev spaces on non-compact manifolds.
result Proves the failure of the density of smooth compactly supported functions in Sobolev spaces on non-compact manifolds.
Motivated by analogies with basic density theorems in analytic number theory, we introduce a notion (and variations) of the homological density of one space in another. We use Weil's number field/ function field analogy to predict coincidences for limiting homological densities of various sequences $\mathcal{Z}^{(d_1,\…
New algorithm uses density ratios for efficient online reinforcement learning.
problem Challenges in collecting exploratory data for online reinforcement learning.
method Density ratio modeling for online exploration, combining truncation and optimism.
result Sample-efficient online exploration achieved with GLOW and HyGLOW.
Density of smooth functions in Sobolev space on manifolds with curvature bounds.
problem Density of Cc∞ in Wk,p on manifolds with curvature bounds. method Gradient regularity lemma, construction of counterexamples.
result Existence of manifolds where density in Wk,p does not hold. DGFS improves sampling from complex densities by optimizing partial trajectories.
problem Sampling from intractable high-dimensional density functions.
method DGFS uses a flow function to break down the training process into short partial trajectory segments, leveraging intermediate learning signals.
result DGFS achieves more accurate estimates of the normalization constant.