相关论文: Efficient Equivariant High-Order Crystal Tensor Pr…

The exponential growth of multivariate time series data from sensor networks in domains like industrial monitoring and smart cities requires efficient and accurate forecasting models. Current deep learning methods often fail to adequately…

In the recent application of scientific modeling, machine learning models are largely applied to facilitate computational simulations of fluid systems. Rotation symmetry is a general property for most symmetric fluid systems. However, in…

Computing topological invariants in two-dimensional quasicrystals and super-moire matter is a remarkable open challenge, due to the absence of translational symmetry and the colossal number of sites inherent to these systems. Here, we…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…

Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…

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…

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…

Atomic properties such as partial charges or multipoles encode chemically meaningful information that can inform downstream molecular property prediction, but their evaluation as machine learning targets has been complicated by the absence…

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…

Mobile robots in unknown cluttered environments with irregularly shaped obstacles often face energy and communication challenges which directly affect their ability to explore these environments. In this paper, we introduce a novel deep…

$\rm{SO}(3)$-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor product, which is computationally expensive. To accelerate…

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…

Many natural and physical processes can be understood by analyzing multiple system variables evolving, forming a multivariate time series. Predicting such time series is challenging due to the inherent noise and interdependencies among…

Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first…

Multivariate time series (MTS) classification is foundational to pervasive computing and financial analysis, yet existing multi-scale paradigms are often constrained by suboptimal representation fidelity. We identify two critical…

In this work, we present Multimodal Equivariant Inverse Design Network (MEIDNet), a framework that jointly learns structural information and materials properties through contrastive learning, while encoding structures via an equivariant…

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…