相关论文: Predicting macroscopic properties of amorphous mon…

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and…

Reconstruction of indoor surfaces with limited texture information or with repeated textures, a situation common in walls and ceilings, may be difficult with a monocular Structure from Motion system. We propose a Semantic Room Wireframe…

In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

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…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded…

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…

Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…

An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…

Many materials's properties and phase boundaries are generally not well known under extreme pressure and temperature conditions. This is a consequence of the scarcity of experimental information and the difficulty of extrapolating…

The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural…

The goal of spatial-configuration-based classification is to build a classifier to distinguish two classes (e.g., responder, non-responder) based on the spatial arrangements (e.g., spatial interactions between different point categories)…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

In the presence of strong electronic spin correlations, the hyperfine interaction imparts long-range coupling between nuclear spins. Efficient protocols for the extraction of such complex information about electron correlations via magnetic…

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

In the present paper, we introduce a new neural network-based tool for the prediction of formation energies of atomic structures based on elemental and structural features of Voronoi-tessellated materials. We provide a concise overview of…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…