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

We propose a predictive neural network architecture that can be utilized to update reference velocity models as inputs to the full waveform inversion. Deep learning models are explored to augment velocity model building workflows during…

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…

Accurate determination of three-dimensional (3D) atomic structures is crucial for understanding and controlling the properties of nanomaterials. Atomic electron tomography (AET) offers non-destructive atomic imaging with picometer-level…

The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…

Foundation models, or large atomistic models (LAMs), aim to universally represent the ground-state potential energy surface (PES) of atomistic systems as defined by density functional theory (DFT). The scaling law is pivotal in the…

Extreme Learning Machine (ELM) is an efficient and effective least-square-based learning algorithm for classification, regression problems based on single hidden layer feed-forward neural network (SLFN). It has been shown in the literature…

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they…

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…

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…

Graph neural networks have become a powerful framework for learning complex structure-property relationships and fast screening of chemical compounds. Recently proposed methods have demonstrated that using 3D geometry information of the…

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric applications, while anisotropic mechanical properties…

Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applications, such as molecular property prediction, protein structure…

The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…

Geometric deep learning has recently gained significant attention in the computer vision community for its ability to capture meaningful representations of data lying in a non-Euclidean space. To this end, we propose E2E-GNet, an end-to-end…

Designing metamaterials for extreme mechanical behavior involves the optimal selection of design parameters. However, identifying these optimal parameters through topology optimization (TO) across a large parametric space requires extensive…

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their…