425 research outputs found

    Insightful classification of crystal structures using deep learning

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    Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and analytics. Current methods require a user-specified threshold, and are unable to detect average symmetries for defective structures. Here, we propose a machine-learning-based approach to automatically classify structures by crystal symmetry. First, we represent crystals by calculating a diffraction image, then construct a deep-learning neural-network model for classification. Our approach is able to correctly classify a dataset comprising more than 100 000 simulated crystal structures, including heavily defective ones. The internal operations of the neural network are unraveled through attentive response maps, demonstrating that it uses the same landmarks a materials scientist would use, although never explicitly instructed to do so. Our study paves the way for crystal-structure recognition of - possibly noisy and incomplete - three-dimensional structural data in big-data materials science.Comment: Nature Communications, in press (2018

    CharBot: A Simple and Effective Method for Evading DGA Classifiers

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    Domain generation algorithms (DGAs) are commonly leveraged by malware to create lists of domain names which can be used for command and control (C&C) purposes. Approaches based on machine learning have recently been developed to automatically detect generated domain names in real-time. In this work, we present a novel DGA called CharBot which is capable of producing large numbers of unregistered domain names that are not detected by state-of-the-art classifiers for real-time detection of DGAs, including the recently published methods FANCI (a random forest based on human-engineered features) and LSTM.MI (a deep learning approach). CharBot is very simple, effective and requires no knowledge of the targeted DGA classifiers. We show that retraining the classifiers on CharBot samples is not a viable defense strategy. We believe these findings show that DGA classifiers are inherently vulnerable to adversarial attacks if they rely only on the domain name string to make a decision. Designing a robust DGA classifier may, therefore, necessitate the use of additional information besides the domain name alone. To the best of our knowledge, CharBot is the simplest and most efficient black-box adversarial attack against DGA classifiers proposed to date

    Representations of Materials for Machine Learning

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    High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such relations for design. However, to build these connections, materials data must be translated into a numerical form, called a representation, that can be processed by a machine learning model. Datasets in materials science vary in format (ranging from images to spectra), size, and fidelity. Predictive models vary in scope and property of interests. Here, we review context-dependent strategies for constructing representations that enable the use of materials as inputs or outputs of machine learning models. Furthermore, we discuss how modern ML techniques can learn representations from data and transfer chemical and physical information between tasks. Finally, we outline high-impact questions that have not been fully resolved and thus, require further investigation.Comment: 20 pages, 5 figures, To Appear in Annual Review of Materials Research 5

    Corneal endothelium assessment in specular microscopy images with Fuchs’ dystrophy via deep regression of signed distance maps

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    Specular microscopy assessment of the human corneal endothelium (CE) in Fuchs’ dystrophy is challenging due to the presence of dark image regions called guttae. This paper proposes a UNet-based segmentation approach that requires minimal post-processing and achieves reliable CE morphometric assessment and guttae identification across all degrees of Fuchs’ dystrophy. We cast the segmentation problem as a regression task of the cell and gutta signed distance maps instead of a pixel-level classification task as typically done with UNets. Compared to the conventional UNet classification approach, the distance-map regression approach converges faster in clinically relevant parameters. It also produces morphometric parameters that agree with the manually-segmented ground-truth data, namely the average cell density difference of -41.9 cells/mm2 (95% confidence interval (CI) [-306.2, 222.5]) and the average difference of mean cell area of 14.8 µm 2 (95% CI [-41.9, 71.5]). These results suggest a promising alternative for CE assessment.This work has been partly funded by Ministerio de Ciencia, Tecnología e Innovación, Colombia, Project 124489786239 (Contract 763-2021), Universidad Tecnológica de Bolívar (UTB) Project CI2021P02, and Agencia Estatal de Investigación del Gobierno de España (PID2020-114582RB-I00/ AEI / 10.13039/501100011033). J. Sierra thanks UTB for a post-graduate scholarship.Peer ReviewedPostprint (published version

    Development of Interatomic Potential for Al-Tb Alloy by Deep Neural Network Learning Method

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    An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom obtained from ab initio molecular dynamics (AIMD) simulations are collected to train a DNN model to construct the interatomic potential for Al-Tb alloy. We show the obtained DNN model can well reproduce the energies and forces calculated by AIMD. Molecular dynamics (MD) simulations using the DNN interatomic potential also accurately describe the structural properties of Al90Tb10 liquid, such as the partial pair correlation functions (PPCFs) and the bond angle distributions, in comparison with the results from AIMD. Furthermore, the developed DNN interatomic potential predicts the formation energies of crystalline phases of Al-Tb system with the accuracy comparable to ab initio calculations. The structure factor of Al90Tb10 metallic glass obtained by MD simulation using the developed DNN interatomic potential is also in good agreement with the experimental X-ray diffraction data
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