相关论文: A Space Group Symmetry Informed Network for O(3) E…

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…

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…

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…

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on…

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…

Accurately and comprehensively representing crystal structures is critical for advancing machine learning in large-scale crystal materials simulations, however, effectively capturing and leveraging the intricate geometric and topological…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

The elasticity tensor that describes the elastic response of a material to external forces is among the most fundamental properties of materials. The availability of full elasticity tensors for inorganic crystalline compounds, however, is…

Predicting the tensor properties of crystalline materials is a fundamental task in materials science. Unlike scalar property prediction, which requires invariance, tensor property prediction requires maintaining O(3) group tensor…

Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing…

Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

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…

Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…

Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

We construct and evaluate group-equivariant neural networks for the prediction of the two-dimensional $Q$-tensor order parameter of nematic liquid crystals from synthetically generated microscopic textures. Seven architectures, equivariant…

Many quantities we are interested in predicting are geometric tensors; we refer to this class of problems as geometric prediction. Attempts to perform geometric prediction in real-world scenarios have been limited to approximating them…

Dielectrics are crucial for technologies like flash memory, CPUs, photovoltaics, and capacitors, but public data on these materials are scarce, restricting research and development. Existing machine learning models have focused on…

One of the greatest challenges facing our society is the discovery of new innovative crystal materials with specific properties. Recently, the problem of generating crystal materials has received increasing attention, however, it remains…