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Quantum theory has been remarkably successful in providing an understanding of physical systems at foundational scales. Solving the Schr\"odinger equation provides full knowledge of all dynamical quantities of the physical system. However…

Quantum Physics · Physics 2020-11-24 Cesar Lema , Anna Choromanska

Schr\"odinger equation belongs to the most fundamental differential equations in quantum physics. However, the exact solutions are extremely rare, and many analytical methods are applicable only to the cases with small perturbations or weak…

Quantum Physics · Physics 2022-07-14 Rui Hong , Ya-Xuan Xiao , Jie Hu , An-Chun Ji , Shi-Ju Ran

Physics-informed neural networks have been widely applied to learn general parametric solutions of differential equations. Here, we propose a neural network to discover parametric eigenvalue and eigenfunction surfaces of quantum systems. We…

Machine Learning · Computer Science 2022-11-22 Marios Mattheakis , Gabriel R. Schleder , Daniel T. Larson , Efthimios Kaxiras

Physics-informed neural networks (PINNs) [31] use automatic differentiation to solve partial differential equations (PDEs) by penalizing the PDE in the loss function at a random set of points in the domain of interest. Here, we develop a…

Neural and Evolutionary Computing · Computer Science 2019-12-03 E. Kharazmi , Z. Zhang , G. E. Karniadakis

Recent research works for solving partial differential equations (PDEs) with deep neural networks (DNNs) have demonstrated that spatiotemporal function approximators defined by auto-differentiation are effective for approximating nonlinear…

Numerical Analysis · Mathematics 2021-09-21 Haoxiang Huang , Yingjie Liu , Vigor Yang

Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…

Computational Physics · Physics 2021-12-21 Michael Scherbela , Rafael Reisenhofer , Leon Gerard , Philipp Marquetand , Philipp Grohs

More competent learning models are demanded for data processing due to increasingly greater amounts of data available in applications. Data that we encounter often have certain embedded sparsity structures. That is, if they are represented…

Numerical Analysis · Mathematics 2022-07-28 Yuesheng Xu , Taishan Zeng

This article presents an approach to the two-dimensional Schr\"odinger equation based on automatic learning methods with neural networks. It is intended to determine the ground state of a particle confined in any two-dimensional potential,…

Computational Physics · Physics 2023-10-18 Adrian Radu , Carlos A. Duque

Solving the Schr\"odinger equation is key to many quantum mechanical properties. However, an analytical solution is only tractable for single-electron systems. Recently, neural networks succeeded at modeling wave functions of many-electron…

Machine Learning · Computer Science 2022-03-30 Nicholas Gao , Stephan Günnemann

Solving for the lowest energy eigenstate of the many-body Schrodinger equation is a cornerstone problem that hinders understanding of a variety of quantum phenomena. The difficulty arises from the exponential nature of the Hilbert space…

Deep neural networks (DNN) have been used to model nonlinear relations between physical quantities. Those DNNs are embedded in physical systems described by partial differential equations (PDE) and trained by minimizing a loss function that…

Numerical Analysis · Mathematics 2020-02-26 Kailai Xu , Eric Darve

In this article, we present an efficient deep learning method called coupled deep neural networks (CDNNs) for coupled physical problems. Our method compiles the interface conditions of the coupled PDEs into the networks properly and can be…

Numerical Analysis · Mathematics 2023-01-18 Jing Yue , Jian Li , Wen Zhang

We investigate the use of Physics-Informed Neural Networks (PINNs) for solving the wave equation. Whilst PINNs have been successfully applied across many physical systems, the wave equation presents unique challenges due to the multi-scale,…

Computational Physics · Physics 2020-06-23 Ben Moseley , Andrew Markham , Tarje Nissen-Meyer

Deep neural networks (DNNs) have achieved exceptional performance across various fields by learning complex, nonlinear mappings from large-scale datasets. However, they face challenges such as high memory requirements and computational…

Machine Learning · Computer Science 2025-04-21 Callen MacPhee , Yiming Zhou , Bahram Jalali

Deep neural networks (DNNs) have achieved remarkable success in computer vision; however, training DNNs for satisfactory performance remains challenging and suffers from sensitivity to empirical selections of an optimization algorithm for…

Computer Vision and Pattern Recognition · Computer Science 2020-12-22 Haichao Zhang , Kuangrong Hao , Lei Gao , Bing Wei , Xuesong Tang

Solving high-frequency oscillatory partial differential equations (PDEs) is a critical challenge in scientific computing, with applications in fluid mechanics, quantum mechanics, and electromagnetic wave propagation. Traditional…

Machine Learning · Computer Science 2025-08-04 Xiong Xiong , Zhuo Zhang , Rongchun Hu , Chen Gao , Zichen Deng

We introduce the Schrodinger Neural Network (SNN), a principled architecture for conditional density estimation and uncertainty quantification inspired by quantum mechanics. The SNN maps each input to a normalized wave function on the…

Machine Learning · Computer Science 2025-10-28 M. M. Hammad

In the last decade, deep learning has become a major component of artificial intelligence. The workhorse of deep learning is the optimization of loss functions by stochastic gradient descent (SGD). Traditionally in deep learning, neural…

Machine Learning · Computer Science 2021-04-27 Benjamin Scellier

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…

Nuclear Theory · Physics 2020-09-03 J. W. T. Keeble , A. Rios

Deep neural networks (DNNs) have recently been applied to inverse scattering problems (ISPs) due to their strong nonlinear mapping capabilities. However, supervised DNN solvers require large-scale datasets, which limits their generalization…

Machine Learning · Computer Science 2026-01-28 Yutong Du , Zicheng Liu
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