Related papers: Predicting charge density distribution of material…

High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…

In the present work, a machine learning based constitutive model for electro-mechanically coupled material behavior at finite deformations is proposed. Using different sets of invariants as inputs, an internal energy density is formulated…

In this paper we propose a one-dimensional convolutional neural network (CNN)-based state of charge estimation algorithm for electric vehicles. The CNN is trained using two publicly available battery datasets. The influence of different…

The principle of maximum entropy (MaxEnt) applies to the canonical ensemble related to the number of particles, known as the $\mathcal{N}$-ensemble. This concept pertains to physical domains (or basins) that are treated as open systems…

Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…

Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…

Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of Group IV, III-V, and II-VI zinc blende (ZB) semiconductors, powered by crystal Graph-based Neural Networks…

We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…

In this work we employ data-driven homogenization approaches to predict the particular mechanical evolution of polycrystalline aggregates with tens of individual crystals. In these oligocrystals the differences in stress response due to…

Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…

The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…

The recognition and classification of the diversity of materials that exist in the environment around us are a key visual competence that computer vision systems focus on in recent years. Understanding the identification of materials in…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Random graph models are used to describe the complex structure of real-world networks in diverse fields of knowledge. Studying their behavior and fitting properties are still critical challenges, that in general, require model specific…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

This paper introduces a new methodology for extreme spatial dependence structure selection. It is based on deep learning techniques, specifically Convolutional Neural Networks -CNNs. Two schemes are considered: in the first scheme, the…

We present a graph theory-based method to characterise flow defects and structural shifts in condensed matter. We explore the connection between dynamical properties, particularly the recently introduced concept of ''softness'', and…

Graph neural networks (GNN) are a promising tool to predict magnetic properties of large multi-grain structures, which can speed up the search for rare-earth free permanent magnets. In this paper, we use our magnetic simulation data to…

Spatio-temporal forecasting is challenging attributing to the high nonlinearity in temporal dynamics as well as complex location-characterized patterns in spatial domains, especially in fields like weather forecasting. Graph convolutions…

Learning distributions over graph-structured data is a challenging task with many applications in biology and chemistry. In this work we use an energy-based model (EBM) based on multi-channel graph neural networks (GNN) to learn permutation…