Related papers: Neural network approximation of regularized densit…
One of the reasons why many neural networks are capable of replicating complicated tasks or functions is their universal property. Though the past few decades have seen tremendous advances in theories of neural networks, a single…
We study the approximation by tensor networks (TNs) of functions from classical smoothness classes. The considered approximation tool combines a tensorization of functions in $L^p([0,1))$, which allows to identify a univariate function with…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Although deep neural networks are highly effective, their high computational and memory costs severely challenge their applications on portable devices. As a consequence, low-bit quantization, which converts a full-precision neural network…
Deep learning based on deep neural networks of various structures and architectures has been powerful in many practical applications, but it lacks enough theoretical verifications. In this paper, we consider a family of deep convolutional…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…
This paper establishes the nearly optimal rate of approximation for deep neural networks (DNNs) when applied to Korobov functions, effectively overcoming the curse of dimensionality. The approximation results presented in this paper are…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
The intrinsic Helmholtz free-energy functional, the centerpiece of classical density functional theory, is at best only known approximately for 3D systems. Here we introduce a method for learning a neuralnetwork approximation of this…
Optimization problems with composite functions consist of an objective function which is the sum of a smooth and a (convex) nonsmooth term. This particular structure is exploited by the class of proximal gradient methods and some of their…
Reaction-diffusion systems represent one of the most fundamental formulations used to describe a wide range of physical, chemical, and biological processes. With the increasing adoption of neural networks, recent research has focused on…
Regularization techniques are widely used to improve the generality, robustness, and efficiency of deep convolutional neural networks (DCNNs). In this paper, we propose a novel approach of regulating DCNN convolutional kernels by a…
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron…
In recent years, functional neural networks have been proposed and studied in order to approximate nonlinear continuous functionals defined on $L^p([-1, 1]^s)$ for integers $s\ge1$ and $1\le p<\infty$. However, their theoretical properties…
Recurrent neural networks (RNNs) are powerful models of sequential data. They have been successfully used in domains such as text and speech. However, RNNs are susceptible to overfitting; regularization is important. In this paper we…
At its core, machine learning seeks to train models that reliably generalize beyond noisy observations; however, the theoretical vacuum in which state-of-the-art universal approximation theorems (UATs) operate isolates them from this goal,…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
We propose an algorithm to solve optimization problems constrained by partial (ordinary) differential equations under uncertainty, with almost sure constraints on the state variable. To alleviate the computational burden of high-dimensional…