相关论文: Deep learning and the Schr\"odinger equation

Although the neural network (NN) technique plays an important role in machine learning, understanding the mechanism of NN models and the transparency of deep learning still require more basic research. In this study, we propose a novel…

Machine learning has made important headway in helping to improve the treatment of quantum many-body systems. A domain of particular relevance are correlated inhomogeneous systems. What has been missing so far is a general, scalable…

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

Approximating ground and a fixed number of excited state energies, or equivalently low order Hamiltonian eigenvalues, is an important but computationally hard problem. Typically, the cost of classical deterministic algorithms grows…

Can physical concepts and laws emerge in a neural network as it learns to predict the observation data of physical systems? As a benchmark and a proof-of-principle study of this possibility, here we show an introspective learning…

We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…

We show that neural quantum states based on very deep (4--16-layered) neural networks can outperform state-of-the-art variational approaches on highly frustrated quantum magnets, including quantum-spin-liquid candidates. We focus on group…

We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…

Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…

In recent years, machine learning models, chiefly deep neural networks, have revealed suited to learn accurate energy-density functionals from data. However, problematic instabilities have been shown to occur in the search of ground-state…

A Deep Learning approach is devised to estimate the elastic energy density $\rho$ at the free surface of an undulated stressed film. About 190000 arbitrary surface profiles h(x) are randomly generated by Perlin noise and paired with the…

The first excited 2+ energy states of nuclei give many substantial information related to the nuclear structure. Including these levels, all excited states of nuclei are shown regularities in spin, parity and energy. In the even-even…

Recently there has been significant research on power generation, distribution and transmission efficiency especially in the case of renewable resources. The main objective is reduction of energy losses and this requires improvements on…

This paper investigates the learnability of the nonlinearity property of Boolean functions using neural networks. We train encoder style deep neural networks to learn to predict the nonlinearity of Boolean functions from examples of…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

Deep learning uses neural networks which are parameterised by their weights. The neural networks are usually trained by tuning the weights to directly minimise a given loss function. In this paper we propose to re-parameterise the weights…

We use machine learning techniques to solve the nuclear two-body bound state problem, the deuteron. We use a minimal one-layer, feed-forward neural network to represent the deuteron S- and D-state wavefunction in momentum space, and solve…

We study a generic ensemble of deep belief networks which is parametrized by the distribution of energy levels of the hidden states of each layer. We show that, within a random energy approach, statistical dependence can propagate from the…

Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…

Applications of neural networks to condensed matter physics are becoming popular and beginning to be well accepted. Obtaining and representing the ground and excited state wave functions are examples of such applications. Another…