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The discovery of new materials has been the essential force which brings a discontinuous improvement to industrial products' performance. However, the extra-vast combinatorial design space of material structures exceeds human experts'…

Designing novel materials that possess desired properties is a central need across many manufacturing industries. Driven by that industrial need, a variety of algorithms and tools have been developed that combine AI (machine learning and…

Computational Engineering, Finance, and Science · Computer Science 2020-01-27 Seiji Takeda , Toshiyuki Hama , Hsiang-Han Hsu , Toshiyuki Yamane , Koji Masuda , Victoria A. Piunova , Dmitry Zubarev , Jed Pitera , Daniel P. Sanders , Daiju Nakano

Inverse design (ID) is a computational method that systematically explores a design space to find optimal device geometries based on specific performance criteria. In silicon photonics, ID often leads to devices with design features that…

Systems and Control · Electrical Eng. & Systems 2024-10-11 Shaheer Khan , Mustafa Hammood , Nicolas A. F. Jaeger , Lukas Chrostowski

Finding new superconductors with a high critical temperature ($T_c$) has been a challenging task due to computational and experimental costs. We present a diffusion model inspired by the computer vision community to generate new…

Superconductivity · Physics 2023-07-28 Daniel Wines , Tian Xie , Kamal Choudhary

The proposed framework named IDEAL (Interpretable-by-design DEep learning ALgorithms) recasts the standard supervised classification problem into a function of similarity to a set of prototypes derived from the training data, while taking…

Machine Learning · Computer Science 2023-11-21 Plamen Angelov , Dmitry Kangin , Ziyang Zhang

Deep generative models hold great promise for inverse materials design, yet their efficiency and accuracy remain constrained by data scarcity and model architecture. Here, we introduce AlloyGAN, a closed-loop framework that integrates Large…

Materials Science · Physics 2025-02-26 Yun Hao , Che Fan , Beilin Ye , Wenhao Lu , Zhen Lu , Peilin Zhao , Zhifeng Gao , Qingyao Wu , Yanhui Liu , Tongqi Wen

The design of metamaterials which support unique optical responses is the basis for most thin-film nanophotonics applications. In practice this inverse design problem can be difficult to solve systematically due to the large design…

Computational Physics · Physics 2026-05-25 Andrew Lininger , Michael Hinczewski , Giuseppe Strangi

Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can…

Materials Science · Physics 2026-05-19 Xiao-Qi Han , Peng-Jie Guo , Ze-Feng Gao , Hao Sun , Zhong-Yi Lu

Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…

Soft Condensed Matter · Physics 2021-06-29 Gabriele Maria Coli , Emanuele Boattini , Laura Filion , Marjolein Dijkstra

Recent work has demonstrated that imaging systems can be evaluated through the information content of their measurements alone, enabling application-agnostic optical design that avoids computational decoding challenges. Information-Driven…

Image and Video Processing · Electrical Eng. & Systems 2025-07-14 Eric Markley , Henry Pinkard , Leyla Kabuli , Nalini Singh , Laura Waller

The past decade has witnessed the advances of artificial intelligence with various applications in engineering. Recently, artificial neural network empowered inverse design for metasurfaces has been developed that can design on-demand…

Machine Learning · Computer Science 2022-11-21 Changhao Liu , Fan Yang , Maokun Li , Shenheng Xu

The inverse design of optical metasurfaces is a rapidly emerging field that has already shown great promise in miniaturizing conventional optics as well as developing completely new optical functionalities. Such a design process relies on…

Optics · Physics 2020-08-26 Maksym V. Zhelyeznyakov , Steven L. Brunton , Arka Majumdar

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…

Inverse lithography (ILT) is critical for modern semiconductor manufacturing but suffers from highly non-convex objectives that often trap optimization in poor local minima. Generative AI has been explored to warm-start ILT, yet most…

Machine Learning · Computer Science 2026-02-24 Haoyu Yang , Haoxing Ren

Designing high-performance substrate-integrated waveguide (SIW) filters with both closely spaced and widely separated resonances is challenging. Consequently, there is a growing need for robust methods that reduce reliance on time-consuming…

Machine Learning · Computer Science 2025-10-21 Mohammad Mashayekhi , Kamran Salehian , Abbas Ozgoli , Saeed Abdollahi , Abdolali Abdipour , Ahmed A. Kishk

Molecules composed of atoms exhibit properties not inherent to their constituent atoms. Similarly, meta-molecules consisting of multiple meta-atoms possess emerging features that the meta-atoms themselves do not possess. Metasurfaces…

Optics · Physics 2019-07-09 Zhaocheng Liu , Dayu Zhu , Kyu-Tae Lee , Andrew S. Kim , Lakshmi Raju , Wenshan Cai

Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…

The inverse design of metamaterial architectures presents a significant challenge, particularly for nonlinear mechanical properties involving large deformations, buckling, contact, and plasticity. Traditional methods, such as gradient-based…

Computational Physics · Physics 2025-05-29 Qibang Liu , Seid Koric , Diab Abueidda , Hadi Meidani , Philippe Geubelle

Nonlinear metasurfaces offer a new paradigm to realize optical nonlinear devices with new and unparalleled behavior compared to nonlinear crystals, due to the interplay between photonic resonances and materials properties. The complicated…

Inverse design represents a paradigm shift in the development of nanophotonic devices, where optimal geometries and materials are discovered by an algorithm rather than symmetry considerations or intuition. Here we present a very general…

Quantum Physics · Physics 2020-04-29 Robert Bennett , Stefan Yoshi Buhmann
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