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Inverse materials design has proven successful in accelerating novel material discovery. Many inverse materials design methods use unsupervised learning where a latent space is learned to offer a compact description of materials…

Machine Learning · Computer Science 2026-02-11 Cheng Zeng , Zulqarnain Khan , Nathan L. Post

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

Recent advances in meta-optics have enabled diverse functionalities in compact optical devices; however, conventional forward design approaches become inadequate as device complexity and scale grow. Inverse design offers a powerful…

High-performance concrete requires complex mix design decisions involving interdependent variables and practical constraints. While data-driven methods have improved predictive modeling for forward design in concrete engineering, inverse…

Machine Learning · Computer Science 2025-12-11 Agung Nugraha , Heungjun Im , Jihwan Lee

Generative learning generates high dimensional data based on low dimensional conditions, also called prompts. Therefore, generative learning algorithms are eligible for solving (Bayesian) inverse problems. In this article we compare a…

Machine Learning · Computer Science 2026-02-02 Patrick Krüger , Patrick Materne , Werner Krebs , Hanno Gottschalk

Inverse design optimization aims to infer system parameters from observed solutions, posing critical challenges across domains such as semiconductor manufacturing, structural engineering, materials science, and fluid dynamics. The lack of…

Artificial Intelligence · Computer Science 2025-10-16 Haoyu Yang , Kamyar Azizzadenesheli , Haoxing Ren

Generative deep learning is powering a wave of new innovations in materials design. In this article, we discuss the basic operating principles of these methods and their advantages over rational design through the lens of a case study on…

Deep learning has emerged as a key tool for designing nanophotonic structures that manipulate light at sub-wavelength scales. We investigate how to inversely design plasmonic nanostructures using conditional generative adversarial networks.…

Optics · Physics 2026-05-21 Petter Persson , Nils Henriksson , Nicolò Maccaferri

Predicting future successful designs and corresponding market opportunity is a fundamental goal of product design firms. There is accordingly a long history of quantitative approaches that aim to capture diverse consumer preferences, and…

Econometrics · Economics 2018-12-31 Alex Burnap , John Hauser

The task of designing optical multilayer thin-films regarding a given target is currently solved using gradient-based optimization in conjunction with methods that can introduce additional thin-film layers. Recently, Deep Learning and…

Computational Physics · Physics 2023-07-26 Alexander Luce , Ali Mahdavi , Heribert Wankerl , Florian Marquardt

Inverse design, the process of matching a device or process parameters to exhibit a desired performance, is applied in many disciplines ranging from material design over chemical processes and to engineering. Machine learning has emerged as…

Machine Learning · Computer Science 2022-08-31 Michel Frising , Jorge Bravo-Abad , Ferry Prins

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

Machine Learning · Computer Science 2019-10-10 Haoran Wei , Mariefel Olarte , Garrett B. Goh

Typical engineering design tasks require the effort to modify designs iteratively until they meet certain constraints, i.e., performance or attribute requirements. Past work has proposed ways to solve the inverse design problem, where…

Machine Learning · Computer Science 2021-03-11 Amin Heyrani Nobari , Wei Chen , Faez Ahmed

Inverse material design is a cornerstone challenge in materials science, with significant applications across many industries. Traditional approaches that invert the structure-property (SP) linkage to identify microstructures with targeted…

Materials Science · Physics 2024-08-05 Yaohua Zang , Phaedon-Stelios Koutsourelakis

Mechanical metamaterials enable precise control over structural properties, but their design method remains challenging due to their complex structure. Although additive manufacturing has expanded geometric freedom, navigating this vast and…

Soft Condensed Matter · Physics 2025-09-18 Kijung Kim , Seungwook Hong , Wonjun Jung , Wooseok Kim , Namjung Kim , Howon Lee

Deep Generative Machine Learning Models (DGMs) have been growing in popularity across the design community thanks to their ability to learn and mimic complex data distributions. DGMs are conventionally trained to minimize statistical…

Machine Learning · Computer Science 2022-06-16 Lyle Regenwetter , Faez Ahmed

We propose and show the efficacy of a new method to address generic inverse problems. Inverse modeling is the task whereby one seeks to determine the control parameters of a natural system that produce a given set of observed measurements.…

Machine Learning · Computer Science 2023-08-15 Gregory P. Spell , Simiao Ren , Leslie M. Collins , Jordan M. Malof

Materials-by-design has been historically challenging due to complex process-microstructure-property relations. Conventional analytical or simulation-based approaches suffer from low accuracy or long computational time and poor…

Materials Science · Physics 2023-10-24 Xiao Shang , Zhiying Liu , Jiahui Zhang , Tianyi Lyu , Yu Zou

The traditional approach of hand-crafting priors (such as sparsity) for solving inverse problems is slowly being replaced by the use of richer learned priors (such as those modeled by deep generative networks). In this work, we study the…

Machine Learning · Computer Science 2021-05-14 Viraj Shah , Rakib Hyder , M. Salman Asif , Chinmay Hegde

Multishape metamaterials exhibit more than one target shape change, e.g. the same metamaterial can have either a positive or negative Poisson's ratio. So far, multishape metamaterials have mostly been obtained by trial-and-error. The…

Soft Condensed Matter · Physics 2023-04-25 David M. J. Dykstra , Corentin Coulais