相关论文: Edge-based Tensor prediction via graph neural netw…

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex…

Modern E(3)-Equivariant networks may be used to predict rotationally equivariant properties, including tensorial quantities. Three such quantities: the dielectric, piezoelectric, and elasticity tensors, are computationally expensive to…

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…

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…

Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data…

Training deep graph neural networks (GNNs) poses a challenging task, as the performance of GNNs may suffer from the number of hidden message-passing layers. The literature has focused on the proposals of {over-smoothing} and…

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…

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…

Many irregular domains such as social networks, financial transactions, neuron connections, and natural language constructs are represented using graph structures. In recent years, a variety of graph neural networks (GNNs) have been…

Optical spectroscopies provide a powerful tool for harnessing light-matter interactions for unraveling complex electronic features such as the flat bands and nontrivial topologies of materials. These insights are crucial for the development…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…

Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Real-time particle transverse momentum ($p_T$) estimation in high-energy physics demands algorithms that are both efficient and accurate under strict hardware constraints. Static machine learning models degrade under high pileup and lack…

Driven by the outstanding performance of neural networks in the structured Euclidean domain, recent years have seen a surge of interest in developing neural networks for graphs and data supported on graphs. The graph is leveraged at each…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

We consider the prediction of general tensor properties of crystalline materials, including dielectric, piezoelectric, and elastic tensors. A key challenge here is how to make the predictions satisfy the unique tensor equivariance to O(3)…