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

Micromagnetics has made significant strides, particularly due to its wide-ranging applications in magnetic storage design. Numerical simulation is a cornerstone of micromagnetics research, relying on first-principle rules to compute the…

Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…

Data science and artificial intelligence are playing an increasingly important role in the physical sciences. Unfortunately, in the field of energetic materials data scarcity limits the accuracy and even applicability of ML tools. To…

Neural networks can emulate nonlinear physical systems with high accuracy, yet they may produce physically-inconsistent results when violating fundamental constraints. Here, we introduce a systematic way of enforcing nonlinear analytic…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Wavelets are well known for data compression, yet have rarely been applied to the compression of neural networks. This paper shows how the fast wavelet transform can be used to compress linear layers in neural networks. Linear layers still…

We show that neural networks can be optimized to represent minimum energy paths as continuous functions, offering a flexible alternative to discrete path-search methods such as Nudged Elastic Band (NEB). Our approach parameterizes reaction…

Equivariance is a nice property to have as it produces much more parameter efficient neural architectures and preserves the structure of the input through the feature mapping. Even though some combinations of transformations might never…

Equivariant neural networks incorporate symmetries through group actions, embedding them as an inductive bias to improve performance. Existing methods learn an equivariant action on the latent space, or design architectures that are…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

This paper investigates stability conditions of continuous-time Hopfield and firing-rate neural networks by leveraging contraction theory. First, we present a number of useful general algebraic results on matrix polytopes and products of…

To make progress in science, we often build abstract representations of physical systems that meaningfully encode information about the systems. The representations learnt by most current machine learning techniques reflect statistical…

Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. In this paper, we focus on an extension of…

Over the past years, machine learning has emerged as a powerful computational tool to tackle complex problems over a broad range of scientific disciplines. In particular, artificial neural networks have been successfully deployed to…

Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…

The closure problem in fluid modeling is a well-known challenge to modelers aiming to accurately describe their system of interest. Over many years, analytic formulations in a wide range of regimes have been presented but a practical,…

Success of machine learning (ML) in the modern world is largely determined by abundance of data. However at many industrial and scientific problems, amount of data is limited. Application of ML methods to data-scarce scientific problems can…

Incorporating equivariance to symmetry groups as a constraint during neural network training can improve performance and generalization for tasks exhibiting those symmetries, but such symmetries are often not perfectly nor explicitly…

The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…

In solid mechanics, Data-driven approaches are widely considered as the new paradigm that can overcome the classic problems of constitutive models such as limiting hypothesis, complexity, and high dependence on training data. However,…