相关论文: General time-reversal equivariant neural network p…

The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic…

I present a novel equivariant neural network architecture for the large-scale spin dynamics simulation of the Kondo lattice model. This neural network mainly consists of tensor-product-based convolution layers and ensures two equivariances:…

Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…

Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is still in its early stage due to challenges posed by the subtle…

Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machine-learning interatomic potentials. Although modern…

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…

Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

We present a new class of equivariant neural networks, hereby dubbed Lattice-Equivariant Neural Networks (LENNs), designed to satisfy local symmetries of a lattice structure. Our approach develops within a recently introduced framework…

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational…

Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…

The convolutional layers of standard convolutional neural networks (CNNs) are equivariant to translation. However, the convolution and fully-connected layers are not equivariant or invariant to other affine geometric transformations.…

We present a neural network architecture that is fully equivariant with respect to transformations under the Lorentz group, a fundamental symmetry of space and time in physics. The architecture is based on the theory of the…

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does…

Over the past decade Spiking Neural Networks (SNN) have emerged as one of the popular architectures to emulate the brain. In SNN, information is temporally encoded and communication between neurons is accomplished by means of spikes. In…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…

Dynamic Magnetic Resonance Imaging (MRI) exhibits transformation symmetries, including spatial rotation symmetry within individual frames and temporal symmetry along the time dimension. Explicit incorporation of these symmetry priors in the…

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…