相关论文: TorchMD-NET: Equivariant Transformers for Neural N…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

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…

Recent advances in equivariant graph neural networks (GNNs) have made deep learning amenable to developing fast surrogate models to expensive ab initio quantum mechanics (QM) approaches for molecular potential predictions. However, building…

Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity by capturing geometric data symmetries, thereby improving…

Modern machine learning (ML) systems excel in recognising and classifying images with remarkable accuracy. However, like many computer software systems, they can fail by generating confusing or erroneous outputs or by deferring to human…

State-of-the-art deep learning systems often require large amounts of data and computation. For this reason, leveraging known or unknown structure of the data is paramount. Convolutional neural networks (CNNs) are successful examples of…

A machine learning (ML) based equivariant neural network for constructing distributed charge models (DCMs) of arbitrary resolution, DCM-net, is presented. DCMs efficiently and accurately model the anisotropy of the molecular electrostatic…

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…

Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…

We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2…

We explain equivariant neural networks, a notion underlying breakthroughs in machine learning from deep convolutional neural networks for computer vision to AlphaFold 2 for protein structure prediction, without assuming knowledge of…

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary…

Residual networks, as discrete approximations of Ordinary Differential Equations (ODEs), have inspired significant advancements in neural network design, including multistep methods, high-order methods, and multi-particle dynamical systems.…

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…

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…

Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR shift prediction allows researchers to validate structures by comparing predicted and observed…

Achieving a practical quantum speedup for deep neural networks (DNNs) remains a central yet elusive goal, hindered by the dual challenges of constructing deep architectures and the prohibitive overhead of data loading and measurement. We…

Despite the successes of deep learning in computer vision, difficulties persist in recognizing objects that have undergone group-symmetric transformations rarely seen during training$\unicode{x2013}$for example objects seen in unusual…

Deploying 3D graph neural networks (GNNs) that are equivariant to 3D rotations (the group SO(3)) on edge devices is challenging due to their high computational cost. This paper addresses the problem by compressing and accelerating an…

We introduce a framework of the equivariant convolutional quantum algorithms which is tailored for a number of machine-learning tasks on physical systems with arbitrary SU$(d)$ symmetries. It allows us to enhance a natural model of quantum…