In recent years, machine learning (ML) techniques are seen to be promising tools to discover and design novel materials. However, the lack of robust inverse design approaches to identify promising candidate materials without exploring the entire design space causes a fundamental bottleneck. A general‐purpose inverse design approach is presented using generative inverse design networks. This ML‐based inverse design approach uses backpropagation to calculate the analytical gradients of an objective function with respect to design variables. This inverse design approach is capable of overcoming local minima traps by using backpropagation to provide rapid calculations of gradient information and running millions of optimizations with different initial values. Furthermore, an active learning strategy is adopted in the inverse design approach to improve the performance of candidate materials and reduce the amount of training data needed to do so. Compared to passive learning, the active learning strategy is capable of generating better designs and reducing the amount of training data by at least an order‐of‐magnitude in the case study on composite materials. The inverse design approach is compared with conventional gradient‐based topology optimization and gradient‐free genetic algorithms and the pros and cons of each method are discussed when applied to materials discovery and design problems.
- NSF-PAR ID:
- Date Published:
- Journal Name:
- Journal of Mechanical Design
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
Iterative neural networks (INN) are rapidly gaining attention for solving inverse problems in imaging, image processing, and computer vision. INNs combine regression NNs and an iterative model-based image reconstruction (MBIR) algorithm, often leading to both good generalization capability and outperforming reconstruction quality over existing MBIR optimization models. This paper proposes the first fast and convergent INN architecture, Momentum-Net, by generalizing a block-wise MBIR algorithm that uses momentum and majorizers with regression NNs. For fast MBIR, Momentum-Net uses momentum terms in extrapolation modules, and noniterative MBIR modules at each iteration by using majorizers, where each iteration of Momentum-Net consists of three core modules: image refining, extrapolation, and MBIR. Momentum-Net guarantees convergence to a fixed-point for general differentiable (non)convex MBIR functions (or data-fit terms) and convex feasible sets, under two asymptomatic conditions. To consider data-fit variations across training and testing samples, we also propose a regularization parameter selection scheme based on the “spectral spread” of majorization matrices. Numerical experiments for light-field photography using a focal stack and sparse-view computational tomography demonstrate that, given identical regression NN architectures, Momentum-Net significantly improves MBIR speed and accuracy over several existing INNs; it significantly improves reconstruction quality compared to a state-of-the-art MBIR method in each applicationmore » « less
Abstract Topology optimization has been proved to be an efficient tool for structural design. In recent years, the focus of structural topology optimization has been shifting from single material continuum structures to multimaterial and multiscale structures. This paper aims at devising a numerical scheme for designing bionic structures by combining a two-stage parametric level set topology optimization with the conformal mapping method. At the first stage, the macro-structural topology and the effective material properties are optimized simultaneously. At the second stage, another structural topology optimization is carried out to identify the exact layout of the metamaterial at the mesoscale. The achieved structure and metamaterial designs are further synthesized to form a multiscale structure using conformal mapping, which mimics the bionic structures with “orderly chaos” features. In this research, a multi-control-point conformal mapping (MCM) based on Ricci flow is proposed. Compared with conventional conformal mapping with only four control points, the proposed MCM scheme can provide more flexibility and adaptivity in handling complex geometries. To make the effective mechanical properties of the metamaterials invariant after conformal mapping, a variable-thickness structure method is proposed. Three 2D numerical examples using MCM schemes are presented, and their results and performances are compared. The achieved multimaterial multiscale structure models are characterized by the “orderly chaos” features of bionic structures while possessing the desired performance.more » « less
The research of metamaterials has achieved enormous success in the manipulation of light in a prescribed manner using delicately designed subwavelength structures, so‐called meta‐atoms. Even though modern numerical methods allow for the accurate calculation of the optical response of complex structures, the inverse design of metamaterials, which aims to retrieve the optimal structure according to given requirements, is still a challenging task owing to the nonintuitive and nonunique relationship between physical structures and optical responses. To better unveil this implicit relationship and thus facilitate metamaterial designs, it is proposed to represent metamaterials and model the inverse design problem in a probabilistically generative manner, enabling to elegantly investigate the complex structure–performance relationship in an interpretable way, and solve the one‐to‐many mapping issue that is intractable in a deterministic model. Moreover, to alleviate the burden of numerical calculations when collecting data, a semisupervised learning strategy is developed that allows the model to utilize unlabeled data in addition to labeled data in an end‐to‐end training. On a data‐driven basis, the proposed deep generative model can serve as a comprehensive and efficient tool that accelerates the design, characterization, and even new discovery in the research domain of metamaterials, and photonics in general.
Accurate long-term predictions are the foundations for many machine learning applications and decision-making processes. However, building accurate long-term prediction models remains challenging due to the limitations of existing temporal models like recurrent neural networks (RNNs), as they capture only the statistical connections in the training data and may fail to learn the underlying dynamics of the target system. To tackle this challenge, we propose a novel machine learning model based on Koopman operator theory, which we call Koopman Invertible Autoencoders (KIA), that captures the inherent characteristic of the system by modeling both forward and backward dynamics in the infinite-dimensional Hilbert space. This enables us to efficiently learn low-dimensional representations, resulting in more accurate predictions of long-term system behavior. Moreover, our method’s invertibility design enforces reversibility and consistency in both forward and inverse operations. We illustrate the utility of KIA on pendulum and climate datasets, demonstrating 300% improvements in long-term prediction capability for pendulum while maintaining robustness against noise. Additionally, our method demonstrates the ability to better comprehend the intricate dynamics of the climate system when compared to existing Koopman-based methods.more » « less