425 research outputs found
Insightful classification of crystal structures using deep learning
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
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
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
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, TecnologĂa e InnovaciĂłn, Colombia, Project 124489786239 (Contract 763-2021), Universidad TecnolĂłgica de BolĂvar (UTB) Project CI2021P02, and Agencia Estatal de InvestigaciĂłn 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
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
- …