相关论文: Equivariant Neural Network Force Fields for Magnet…

In machine learning energy potentials for atomic systems, forces are commonly obtained as the negative derivative of the energy function with respect to atomic positions. To quantify aleatoric uncertainty in the predicted energies, a widely…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

Accurate ab initio calculations are of fundamental importance in physics, chemistry, biology, and materials science, which have witnessed rapid development in the last couple of years with the help of machine learning computational…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

Traditional supervised learning aims to learn an unknown mapping by fitting a function to a set of input-output pairs with a fixed dimension. The fitted function is then defined on inputs of the same dimension. However, in many settings,…

Accurately measuring magnetic fields is essential for magnetic-field sensitive experiments in fields like atomic, molecular, and optical physics, condensed matter experiments, and other areas. However, since many experiments are conducted…

Density functional theory is one of the most efficient and widely used computational methods of quantum mechanics, especially in fields such as solid state physics and quantum chemistry. From the theoretical perspecive, its central object…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

Ab initio study of magnetic superstructures (e.g., magnetic skyrmion) is indispensable to the research of novel materials but bottlenecked by its formidable computational cost. For solving the bottleneck problem, we develop a deep…

We describe N-body networks, a neural network architecture for learning the behavior and properties of complex many body physical systems. Our specific application is to learn atomic potential energy surfaces for use in molecular dynamics…

This article introduces a new data-driven approach that leverages a manifold embedding generated by the invertible neural network to improve the robustness, efficiency, and accuracy of the constitutive-law-free simulations with limited…

The objective of this paper is to investigate the ability of physics-informed neural networks to learn the magnetic field response as a function of design parameters in the context of a two-dimensional (2-D) magnetostatic problem. Our…

In recent years, deep learning techniques have shown great success in various tasks related to inverse problems, where a target quantity of interest can only be observed through indirect measurements by a forward operator. Common approaches…

We introduce tensor field neural networks, which are locally equivariant to 3D rotations, translations, and permutations of points at every layer. 3D rotation equivariance removes the need for data augmentation to identify features in…

Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a graph neural network that assigns all force field…

Nonlinear metamaterials with tailored mechanical properties have applications in engineering, medicine, robotics, and beyond. While modeling their macromechanical behavior is challenging in itself, finding structure parameters that lead to…

We present a general theory of Group equivariant Convolutional Neural Networks (G-CNNs) on homogeneous spaces such as Euclidean space and the sphere. Feature maps in these networks represent fields on a homogeneous base space, and layers…

Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…

In this study, we employ Graph Neural Networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronics applications. Using data from the Materials Project database and the…

In Reinforcement Learning (RL), Convolutional Neural Networks(CNNs) have been successfully applied as function approximators in Deep Q-Learning algorithms, which seek to learn action-value functions and policies in various environments.…