No Arabic abstract
Locally resonant elastic metamaterials (LREM) can be designed, by optimizing the geometry of the constituent self-repeating unit cells, to potentially damp out vibration in selected frequency ranges, thus yielding desired bandgaps. However, it remains challenging to quickly arrive at unit cell designs that satisfy any requested bandgap specifications within a given global frequency range. This paper develops a computationally efficient framework for (fast) inverse design of LREM, by integrating a new type of machine learning models called invertible neural networks or INN. An INN can be trained to predict the bandgap bounds as a function of the unit cell design, and interestingly at the same time it learns to predict the unit cell design given a bandgap, when executed in reverse. In our case the unit cells are represented in terms of the widths of the outer matrix and middle soft filler layer of the unit cell. Training data on the frequency response of the unit cell is provided by Bloch dispersion analyses. The trained INN is used to instantaneously retrieve feasible (or near feasible) inverse designs given a specified bandgap constraint, which is then used to initialize a forward constrained optimization (based on sequential quadratic programming) to find the bandgap satisfying unit cell with minimum mass. Case studies show favorable performance of this approach, in terms of the bandgap characteristics and minimized mass, when compared to the median scenario over ten randomly initialized optimizations for the same specified bandgaps. Further analysis using FEA verify the bandgap performance of a finite structure comprised of $8times 8$ arrangement of the unit cells obtained with INN-accelerated inverse design.
The ability to readily design novel materials with chosen functional properties on-demand represents a next frontier in materials discovery. However, thoroughly and efficiently sampling the entire design space in a computationally tractable manner remains a highly challenging task. To tackle this problem, we propose an inverse design framework (MatDesINNe) utilizing invertible neural networks which can map both forward and reverse processes between the design space and target property. This approach can be used to generate materials candidates for a designated property, thereby satisfying the highly sought-after goal of inverse design. We then apply this framework to the task of band gap engineering in two-dimensional materials, starting with MoS2. Within the design space encompassing six degrees of freedom in applied tensile, compressive and shear strain plus an external electric field, we show the framework can generate novel, high fidelity, and diverse candidates with near-chemical accuracy. We extend this generative capability further to provide insights regarding metal-insulator transition, important for memristive neuromorphic applications among others, in MoS2 which is not otherwise possible with brute force screening. This approach is general and can be directly extended to other materials and their corresponding design spaces and target properties.
Deep learning has fostered many novel applications in materials informatics. However, the inverse design of inorganic crystals, $textit{i.e.}$ generating new crystal structure with targeted properties, remains a grand challenge. An important ingredient for such generative models is an invertible representation that accesses the full periodic table. This is challenging due to limited data availability and the complexity of 3D periodic crystal structures. In this paper, we present a generalized invertible representation that encodes the crystallographic information into the descriptors in both real space and reciprocal space. Combining with a generative variational autoencoder (VAE), a wide range of crystallographic structures and chemistries with desired properties can be inverse-designed. We show that our VAE model predicts novel crystal structures that do not exist in the training and test database (Materials Project) with targeted formation energies and band gaps. We validate those predicted crystals by first-principles calculations. Finally, to design solids with practical applications, we address the sparse label problem by building a semi-supervised VAE and demonstrate its successful prediction of unique thermoelectric materials
Metamaterials are emerging as a new paradigmatic material system to render unprecedented and tailorable properties for a wide variety of engineering applications. However, the inverse design of metamaterial and its multiscale system is challenging due to high-dimensional topological design space, multiple local optima, and high computational cost. To address these hurdles, we propose a novel data-driven metamaterial design framework based on deep generative modeling. A variational autoencoder (VAE) and a regressor for property prediction are simultaneously trained on a large metamaterial database to map complex microstructures into a low-dimensional, continuous, and organized latent space. We show in this study that the latent space of VAE provides a distance metric to measure shape similarity, enable interpolation between microstructures and encode meaningful patterns of variation in geometries and properties. Based on these insights, systematic data-driven methods are proposed for the design of microstructure, graded family, and multiscale system. For microstructure design, the tuning of mechanical properties and complex manipulations of microstructures are easily achieved by simple vector operations in the latent space. The vector operation is further extended to generate metamaterial families with a controlled gradation of mechanical properties by searching on a constructed graph model. For multiscale metamaterial systems design, a diverse set of microstructures can be rapidly generated using VAE for target properties at different locations and then assembled by an efficient graph-based optimization method to ensure compatibility between adjacent microstructures. We demonstrate our framework by designing both functionally graded and heterogeneous metamaterial systems that achieve desired distortion behaviors.
We explore the application of a Convolutional Neural Network (CNN) to image the shear modulus field of an almost incompressible, isotropic, linear elastic medium in plane strain using displacement or strain field data. This problem is important in medicine because the shear modulus of suspicious and potentially cancerous growths in soft tissue is elevated by about an order of magnitude as compared to the background of normal tissue. Imaging the shear modulus field therefore can lead to high-contrast medical images. Our imaging problem is: Given a displacement or strain field (or its components), predict the corresponding shear modulus field. Our CNN is trained using 6000 training examples consisting of a displacement or strain field and a corresponding shear modulus field. We observe encouraging results which warrant further research and show the promise of this methodology.
Photometric surveys with the Hubble Space Telescope (HST) allow us to study stellar populations with high resolution and deep coverage, with estimates of the physical parameters of the constituent stars being typically obtained by comparing the survey data with adequate stellar evolutionary models. This is a highly non-trivial task due to effects such as differential extinction, photometric errors, low filter coverage, or uncertainties in the stellar evolution calculations. These introduce degeneracies that are difficult to detect and break. To improve this situation, we introduce a novel deep learning approach, called conditional invertible neural network (cINN), to solve the inverse problem of predicting physical parameters from photometry on an individual star basis and to obtain the full posterior distributions. We build a carefully curated synthetic training data set derived from the PARSEC stellar evolution models to predict stellar age, initial/current mass, luminosity, effective temperature and surface gravity. We perform tests on synthetic data from the MIST and Dartmouth models, and benchmark our approach on HST data of two well-studied stellar clusters, Westerlund 2 and NGC 6397. For the synthetic data we find overall excellent performance, and note that age is the most difficult parameter to constrain. For the benchmark clusters we retrieve reasonable results and confirm previous findings for Westerlund 2 on cluster age ($1.04_{-0.90}^{+8.48},mathrm{Myr} $), mass segregation, and the stellar initial mass function. For NGC 6397 we recover plausible estimates for masses, luminosities and temperatures, however, discrepancies between stellar evolution models and observations prevent an acceptable recovery of age for old stars.