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

Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom challenges conventional first-principles approaches. We introduce…

Machine learning has recently entered into the mainstream of coarse-grained (CG) molecular modeling and simulation. While a variety of methods for incorporating deep learning into these models exist, many of them involve training neural…

Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics…

The high computational complexity and increasing parameter counts of deep neural networks pose significant challenges for deployment in resource-constrained environments, such as edge devices or real-time systems. To address this, we…

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of…

The crucial role played by the underlying symmetries of high energy physics and lattice field theories calls for the implementation of such symmetries in the neural network architectures that are applied to the physical system under…

Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

This study explores the use of equivariant quantum neural networks (QNN) for generating molecular force fields, focusing on the rMD17 dataset. We consider a QNN architecture based on previous research and point out shortcomings in the…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However,…

Soft, porous mechanical metamaterials exhibit pattern transformations that may have important applications in soft robotics, sound reduction and biomedicine. To design these innovative materials, it is important to be able to simulate them…

Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries. Recent works have led to a surge in the development of…

To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…

The rising adoption of machine learning in high energy physics and lattice field theory necessitates the re-evaluation of common methods that are widely used in computer vision, which, when applied to problems in physics, can lead to…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Incorporating permutation equivariance into neural networks has proven to be useful in ensuring that models respect symmetries that exist in data. Symmetric tensors, which naturally appear in statistics, machine learning, and graph theory,…

We present a general framework for modeling power magnetic materials characteristics using deep neural networks. Magnetic materials represented by multidimensional characteristics (that mimic measurements) are used to train the neural…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

Understanding the operation of biological and artificial networks remains a difficult and important challenge. To identify general principles, researchers are increasingly interested in surveying large collections of networks that are…

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard…