Related papers: Convolutional neural networks enable high-fidelity…

Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…

Many of the purported virtues of Multi-Principal Element Alloys (MPEAs), such as corrosion, high-temperature oxidation and irradiation resistance, are highly sensitive to vacancy diffusivity. Similarly, solute interdiffusion is governed by…

Cluster expansion approximates an on-lattice potential with polynomial regression. We show that using a convolutional neural network (CNN) instead leads to more accurate prediction due to the depth of the network. We construct our CNN…

Computational material modeling using advanced numerical techniques speeds up the design process and reduces the costs of developing new engineering products. In the field of multiscale modeling, huge computation efforts are expected for…

The performance of a Convolutional Neural Network (CNN) depends on its hyperparameters, like the number of layers, kernel sizes, or the learning rate for example. Especially in smaller networks and applications with limited computational…

Understanding the relationship between atomic structure (order) and chemical composition (chemistry) is critical for advancing materials science, yet traditional spectroscopic techniques can be slow and damaging to sensitive samples.…

Convolutional Neural Networks (CNNs) have proven to be highly effective in solving a broad spectrum of computer vision tasks, such as classification, identification, and segmentation. These methods can be deployed in both centralized and…

Convolutional neural networks (CNNs) are widely used for image recognition and text analysis, and have been suggested for application on one-dimensional data as a way to reduce the need for pre-processing steps. Pre-processing is an…

Convolutional Neural Networks (CNNs) have proven to be extremely accurate for image recognition, even outperforming human recognition capability. When deployed on battery-powered mobile devices, efficient computer architectures are required…

Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the…

Porous media is widely distributed in nature, found in environments such as soil, rock formations, and plant tissues, and is crucial in applications like subsurface oil and gas extraction, medical drug delivery, and filtration systems.…

Recent advances in machine learning have become increasingly popular in the applications of phase transitions and critical phenomena. By machine learning approaches, we try to identify the physical characteristics in the two-dimensional…

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…

Topologically interlocking architectures can generate tough ceramics with attractive thermo-mechanical properties. This concept can make the material design pathway a challenging task, since modeling the whole design space is neither…

Recent efforts have shown machine learning to be useful for the prediction of nonlinear fluid dynamics. Predictive accuracy is often a central motivation for employing neural networks, but the pattern recognition central to the network…

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…

Recently, outstanding identification rates in image classification tasks were achieved by convolutional neural networks (CNNs). to use such skills, selective CNNs trained on a dataset of well-known images of metal surface defects captured…

The adaptability of the convolutional neural network (CNN) technique for aerodynamic meta-modeling tasks is probed in this work. The primary objective is to develop suitable CNN architecture for variable flow conditions and object geometry,…

Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D…

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…