One of the most exciting tools that have entered the material science toolbox in recent years is machine learning. This collection of statistical methods has already proved to be capable of considerably speeding up both fundamental and applied research. At present, we are witnessing an explosion of works that develop and apply machine learning to solid-state systems. We provide a comprehensive overview and analysis of the most recent research in this topic. As a starting point, we introduce machine learning principles, algorithms, descriptors, and databases in materials science. We continue with the description of different machine learning approaches for the discovery of stable materials and the prediction of their crystal structure. Then we discuss research in numerous quantitative structure–property relationships and various approaches for the replacement of first-principle methods by machine learning. We review how active learning and surrogate-based optimization can be applied to improve the rational design process and related examples of applications. Two major questions are always the interpretability of and the physical understanding gained from machine learning models. We consider therefore the different facets of interpretability and their importance in materials science. Finally, we propose solutions and future research paths for various challenges in computational materials science.

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Recent advances and applications of machine learning in solid-state materials science

In this article, we review recent uses of convolutional neural networks (CNNs) to solve inverse problems in imaging. It has recently become feasible to train deep CNNs on large databases of images, and they have shown outstanding performance on object classification and segmentation tasks. Motivated by these successes, researchers have begun to apply CNNs to the resolution of inverse problems such as denoising, deconvolution, superresolution, and medical image reconstruction, and they have started to report improvements over state-of-the-art methods, including sparsity-based techniques such as compressed sensing. Here, we review the recent experimental work in these areas, with a focus on the critical design decisions.

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Convolutional Neural Networks for Inverse Problems in Imaging: A Review

In this survey paper, we review recent uses of convolution neural networks (CNNs) to solve inverse problems in imaging. It has recently become feasible to train deep CNNs on large databases of images, and they have shown outstanding performance on object classification and segmentation tasks. Motivated by these successes, researchers have begun to apply CNNs to the resolution of inverse problems such as denoising, deconvolution, super-resolution, and medical image reconstruction, and they have started to report improvements over state-of-the-art methods, including sparsity-based techniques such as compressed sensing. Here, we review the recent experimental work in these areas, with a focus on the critical design decisions: Where does the training data come from? What is the architecture of the CNN? and How is the learning problem formulated and solved? We also bring together a few key theoretical papers that offer perspective on why CNNs are appropriate for inverse problems and point to some next steps in the field.

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A Review of Convolutional Neural Networks for Inverse Problems in Imaging

The precise modeling of subatomic particle interactions and propagation through matter is paramount for the advancement of nuclear and particle physics searches and precision measurements. The most computationally expensive step in the simulation pipeline of a typical experiment at the Large Hadron Collider (LHC) is the detailed modeling of the full complexity of physics processes that govern the motion and evolution of particle showers inside calorimeters. We introduce CaloGAN, a new fast simulation technique based on generative adversarial networks (GANs). We apply these neural networks to the modeling of electromagnetic showers in a longitudinally segmented calorimeter and achieve speedup factors comparable to or better than existing full simulation techniques on CPU ($100\ifmmode\times\else\texttimes\fi{}--1000\ifmmode\times\else\texttimes\fi{}$) and even faster on GPU (up to $\ensuremath{\sim}{10}^{5}\ifmmode\times\else\texttimes\fi{}$). There are still challenges for achieving precision across the entire phase space, but our solution can reproduce a variety of geometric shower shape properties of photons, positrons, and charged pions. This represents a significant stepping stone toward a full neural network-based detector simulation that could save significant computing time and enable many analyses now and in the future.

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CaloGAN: Simulating 3D high energy particle showers in multilayer electromagnetic calorimeters with generative adversarial networks

Physicists at the Large Hadron Collider (LHC) rely on detailed simulations of particle collisions to build expectations of what experimental data may look like under different theoretical modeling assumptions. Petabytes of simulated data are needed to develop analysis techniques, though they are expensive to generate using existing algorithms and computing resources. The modeling of detectors and the precise description of particle cascades as they interact with the material in the calorimeter are the most computationally demanding steps in the simulation pipeline. We therefore introduce a deep neural network-based generative model to enable high-fidelity, fast, electromagnetic calorimeter simulation. There are still challenges for achieving precision across the entire phase space, but our current solution can reproduce a variety of particle shower properties while achieving speedup factors of up to 100 000×. This opens the door to a new era of fast simulation that could save significant computing time and disk space, while extending the reach of physics searches and precision measurements at the LHC and beyond.

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Accelerating Science with Generative Adversarial Networks: An Application to 3D Particle Showers in Multilayer Calorimeters

Observations of astrophysical objects such as galaxies are limited by various sources of random and systematic noise from the sky background, the optical system of the telescope and the detector used to record the data. Conventional deconvolution techniques are limited in their ability to recover features in imaging data by the Shannon-Nyquist sampling theorem. Here we train a generative adversarial network (GAN) on a sample of $4,550$ images of nearby galaxies at $0.01<z<0.02$ from the Sloan Digital Sky Survey and conduct $10\times$ cross validation to evaluate the results. We present a method using a GAN trained on galaxy images that can recover features from artificially degraded images with worse seeing and higher noise than the original with a performance which far exceeds simple deconvolution. The ability to better recover detailed features such as galaxy morphology from low-signal-to-noise and low angular resolution imaging data significantly increases our ability to study existing data sets of astrophysical objects as well as future observations with observatories such as the Large Synoptic Sky Telescope (LSST) and the Hubble and James Webb space telescopes.

Lucas Fowler

Papers

Generative adversarial networks recover features in astrophysical images of galaxies beyond the deconvolution limit

GalaxyGAN: Generative Adversarial Networks for recovery of galaxy features