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The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

The prediction of crystal properties plays a crucial role in the crystal design process. Current methods for predicting crystal properties focus on modeling crystal structures using graph neural networks (GNNs). Although GNNs are powerful,…

From designing architected materials to connecting mechanical behavior across scales, computational modeling is a critical tool in solid mechanics. Recently, there has been a growing interest in using machine learning to reduce the…

Protein dynamics play a crucial role in many biological processes and drug interactions. However, measuring, and simulating protein dynamics is challenging and time-consuming. While machine learning holds promise in deciphering the…

High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…

Automatic material discovery with desired properties is a fundamental challenge for material sciences. Considerable attention has recently been devoted to generating stable crystal structures. While existing work has shown impressive…

Design and analysis of inelastic materials requires prediction of physical responses that evolve under loading. Numerical simulation of such behavior using finite element (FE) approaches can call for significant time and computational…

Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…

Efficient, reliable and easy-to-use structure recognition of atomic environments is essential for the analysis of atomic scale computer simulations. In this work, we train two neuronal network (NN) architectures, namely PointNet and dynamic…

In the present work, 3D convolutional neural networks (CNNs) are trained to link random heterogeneous, two-phase materials of arbitrary phase fractions to their elastic macroscale stiffness thus replacing explicit homogenization…

Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized…

Injecting structure into neural networks enables learning functions that satisfy invariances with respect to subsets of inputs. For instance, when learning generative models using neural networks, it is advantageous to encode the…

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these…

According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…

Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved…

In this paper, we consider a numerical homogenization of the poroelasticity problem with stochastic properties. The proposed method based on the construction of the deep neural network (DNN) for fast calculation of the effective properties…

A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…

The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic…

Graph neural networks (GNNs) have emerged as a versatile and efficient option for modeling the dynamic behavior of deformable materials. While GNNs generalize readily to arbitrary shapes, mesh topologies, and material parameters, existing…

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…