相关论文: Predicting charge density distribution of material…

The estimation of probability densities based on available data is a central task in many statistical applications. Especially in the case of large ensembles with many samples or high-dimensional sample spaces, computationally efficient…

We propose a simple and generic layer formulation that extends the properties of convolutional layers to any domain that can be described by a graph. Namely, we use the support of its adjacency matrix to design learnable weight sharing…

Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material…

Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…

Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…

Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…

Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…

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,…

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…

One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…

In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or…

Graph representations of solid state materials that encode only interatomic distance lack geometrical resolution, resulting in degenerate representations that may map distinct structures to equivalent graphs. Here we propose a hypergraph…

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…

We propose a simple algorithm to train stochastic neural networks to draw samples from given target distributions for probabilistic inference. Our method is based on iteratively adjusting the neural network parameters so that the output…

The growing penetration of electric vehicles (EVs) significantly changes typical load curves in smart grids. With the development of fast charging technology, the volatility of EV charging demand is increasing, which requires additional…

A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…

Causal analysis helps us understand variables that are responsible for system failures. This improves fault detection and makes system more reliable. In this work, we present a new method that combines causal inference with machine learning…

Plastic deformation of micron-scale crystalline solids exhibits stress-strain curves with significant sample-to-sample variations. It is a pertinent question if this variability is purely random or to some extent predictable. Here we show,…