相关论文: Phonon predictions with E(3)-equivariant graph neu…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of…

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…

Neural networks (NNs) are employed to predict equations of state from a given isotropic pair potential using the virial expansion of the pressure. The NNs are trained with data from molecular dynamics simulations of monoatomic gases and…

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…

Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…

Graph convolutional neural networks have been instrumental in machine learning of material properties. When representing tensorial properties, weights and descriptors of a physics-informed network must obey certain transformation rules to…

We present a SE(3)-equivariant graph neural network (GNN) approach that directly predicting the formation factor and effective permeability from micro-CT images. FFT solvers are established to compute both the formation factor and effective…

We report on a new approach to ease the computational overhead of ab initio on-the-fly semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of such computations lies in the necessity to estimate the…

Structure-informed protein representation learning is essential for effective protein function annotation and \textit{de novo} design. However, the presence of inherent noise in both crystal and AlphaFold-predicted structures poses…

Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…

Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…

Hydrodynamic phonon transport phenomena, like second sound, have been observed in liquid Helium more than 50 years ago. More recently second sound has been observed in graphite at over 200 K using transient thermal grating techniques. In…

End-to-end prediction of high-order crystal tensor properties from atomic structures remains challenging: while spherical-harmonic equivariant models are expressive, their Clebsch-Gordan tensor products incur substantial compute and memory…

Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…

The structure-property relationship plays a central role in materials science. Understanding the structure-property relationship in solid-state materials is crucial for structure design with optimized properties. The past few years…

We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput settings. This is achieved by devising a computationally efficient framework that employs a Gaussian Process Regression…

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant…

Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become the next-generation material simulation tool after the…

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…