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Lithium ion batteries are widely used in many applications. Battery management systems control their optimal use and charging and predict when the battery will cease to deliver the required output on a planned duty or driving cycle. Such…

Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…

Virtual screening aims to find desirable compounds from chemical library by using computational methods. For this purpose with machine learning, model outputs that can be interpreted as predictive probability will be beneficial, in that a…

The customizable nature of deep learning models have allowed them to be successful predictors in various disciplines. These models are often trained with respect to thousands or millions of instances for complicated problems, but the…

This research addresses the challenge of characterizing the complexity and unpredictability of basins within various dynamical systems. The main focus is on demonstrating the efficiency of convolutional neural networks (CNNs) in this field.…

For multilayer materials in thin substrate systems, interfacial failure is one of the most challenges. The traction-separation relations (TSR) quantitatively describe the mechanical behavior of a material interface undergoing openings,…

Recent findings show that deep convolutional neural networks (DCNNs) do not generalize well under partial occlusion. Inspired by the success of compositional models at classifying partially occluded objects, we propose to integrate…

Energy efficiency of Convolutional Neural Networks (CNNs) has become an important area of research, with various strategies being developed to minimize the power consumption of these models. Previous efforts, including techniques like model…

This paper investigates the use of deep transfer learning based on convolutional neural networks (CNNs) to monitor the condition of bolted joints using acoustic emissions. Bolted structures are critical components in many mechanical…

We propose an inference procedure for deep convolutional neural networks (CNNs) when partial evidence is available. Our method consists of a general feedback-based propagation approach (feedback-prop) that boosts the prediction accuracy for…

Determining the material category of a surface from an image is a demanding task in perception that is drawing increasing attention. Following the recent remarkable results achieved for image classification and object detection utilising…

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…

Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…

The task here is to predict the toxicological activity of chemical compounds based on the Tox21 dataset, a benchmark in computational toxicology. After a domain-specific overview of chemical toxicity, we discuss current computational…

Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…

Deep Material Networks (DMNs) are structure-preserving, mechanistic machine learning models that embed micromechanical principles into their architectures, enabling strong extrapolation capabilities and significant potential to accelerate…

Deep convolutional neural networks (DCNNs) are powerful models that yield impressive results at object classification. However, recent work has shown that they do not generalize well to partially occluded objects and to mask attacks. In…

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…

Deep learning (DL) is an emerging analysis tool across sciences and engineering. Encouraged by the successes of DL in revealing quantitative trends in massive imaging data, we applied this approach to nano-scale deeply sub-diffractional…

Designing composite materials as per the application requirements is fundamentally a challenging and time consuming task. Here we report the development of a deep neural network based computational framework capable of solving the forward…