相关论文: Equivariant Atomic and Lattice Modeling Using Geom…

SO(3) equivariant graph neural networks have become the dominant paradigm for atomistic foundation models, achieving high accuracy and data efficiency by building rotational symmetry directly into the architecture. Yet the computational…

Accurate and efficient seismic response prediction is essential for the design of resilient structures. While the Finite Element Method (FEM) remains the standard for nonlinear seismic analysis, its high computational demands limit its…

In this work, we propose D3-Tree, a dynamic distributed deterministic structure for data management in decentralized networks. We present in brief the theoretical algorithmic analysis, in which our proposed structure is based on, and we…

Lattice reduction is a combinatorial optimization problem aimed at finding the most orthogonal basis in a given lattice. The Lenstra-Lenstra-Lov\'asz (LLL) algorithm is the best algorithm in the literature for solving this problem. In light…

Large-scale foundation models have demonstrated exceptional performance in language and vision tasks. However, the numerous dense matrix-vector operations involved in these large networks pose significant computational challenges during…

Predicting material properties base on micro structure of materials has long been a challenging problem. Recently many deep learning methods have been developed for material property prediction. In this study, we propose a crystal…

Elucidating the intricate relationship between the structure and dynamics in the context of the glass transition has been a persistent challenge. Machine learning (ML) has emerged as a pivotal tool, offering novel pathways to predict…

Amortized optimization accelerates the solution of related optimization problems by learning mappings that exploit shared structure across problem instances. We explore the use of Scale Equivariant Graph Metanetworks (ScaleGMNs) for this…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Emerging multi-material 3D printing techniques have paved the way for the rational design of metamaterials with not only complex geometries but also arbitrary distributions of multiple materials within those geometries. Varying the spatial…

Accelerated 3D late gadolinium enhancement (LGE) MRI requires robust reconstruction methods to recover thin atrial structures from undersampled k-space data. While unrolled model-based networks effectively integrate physics-driven data…

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…

Accurately simulating soft tissue deformation is crucial for surgical training, pre-operative planning, and real-time haptic feedback systems. While physics-based models such as the finite element method (FEM) provide high-fidelity results,…

Deep learning (DL) is the state-of-the-art methodology in various medical image segmentation tasks. However, it requires relatively large amounts of manually labeled training data, which may be infeasible to generate in some applications.…

The design of novel materials hinges on the understanding of structure-property relationships. However, in recent times, our capability to synthesize a large number of materials has outpaced our speed at characterizing them. While the…

Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the non-linear expressive capability of networks…