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Fueled by the widespread adoption of Machine Learning (ML) and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in-silico prediction of…

Deep learning (DL) has revolutionized many fields such as materials design and protein folding. Recent studies have demonstrated the advantages of DL in the inverse design of structural colors, by effectively learning the complex nonlinear…

Optics · Physics 2026-05-22 Sichao Shan , Han Ye , Zhengmei Yang , Junpeng Hou , Zhitong Li

Deep learning is a promising, ultra-fast approach for inverse design in nano-optics, but despite fast advancement of the field, the computational cost of dataset generation, as well as of the training procedure itself remains a major…

Predicting physical response of an artificially structured material is of particular interest for scientific and engineering applications. Here we use deep learning to predict optical response of artificially engineered nanophotonic…

Deep learning is having a tremendous impact in many areas of computer science and engineering. Motivated by this success, deep neural networks are attracting an increasing attention in many other disciplines, including physical sciences. In…

Diffusion models have emerged as powerful generative tools with applications in computer vision and scientific machine learning (SciML), where they have been used to solve large-scale probabilistic inverse problems. Traditionally, these…

Interpretability is a pressing issue for machine learning. Common approaches to interpretable machine learning constrain interactions between features of the input, rendering the effects of those features on a model's output comprehensible…

Machine Learning · Computer Science 2023-05-11 Kieran A. Murphy , Dani S. Bassett

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

Deep neural networks have been applied successfully to a wide variety of inverse problems arising in computational imaging. These networks are typically trained using a forward model that describes the measurement process to be inverted,…

Image and Video Processing · Electrical Eng. & Systems 2021-04-14 Davis Gilton , Gregory Ongie , Rebecca Willett

Many analyses in particle and nuclear physics use simulations to infer fundamental, effective, or phenomenological parameters of the underlying physics models. When the inference is performed with unfolded cross sections, the observables…

Data Analysis, Statistics and Probability · Physics 2024-09-19 Owen Long , Benjamin Nachman

Time-varying nanostructures allow us to control the spatial and temporal properties of light. The temporal modulation of the nanostructures constitutes an additional degree of freedom to control their scattering properties on demand and in…

In computational design and fabrication, neural networks are becoming important surrogates for bulky forward simulations. A long-standing, intertwined question is that of inverse design: how to compute a design that satisfies a desired…

Graphics · Computer Science 2022-08-30 Navid Ansari , Hans-Peter Seidel , Vahid Babaei

Machine learning is capable of discriminating phases of matter, and finding associated phase transitions, directly from large data sets of raw state configurations. In the context of condensed matter physics, most progress in the field of…

Statistical Mechanics · Physics 2017-12-06 Pedro Ponte , Roger G. Melko

In order to obtain a metasurface structure capable of filtering the light of a specific wavelength in the visible band, traditional method usually traverses the space consisting of possible designs, searching for a potentially satisfying…

Other Computer Science · Computer Science 2019-12-10 Xiao Han , Ziyang Fan , Chao Li , Zeyang Liu , L. Jay Guo

Deep Neural Networks (DNNs) demonstrate remarkable capabilities in learning complex hierarchical data representations, but the nature of these representations remains largely unknown. Existing global explainability methods, such as Network…

Machine Learning · Computer Science 2024-01-19 Kirill Bykov , Laura Kopf , Shinichi Nakajima , Marius Kloft , Marina M. -C. Höhne

The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…

Biomolecules · Quantitative Biology 2015-10-12 Tomas Ekeberg , Stefan Engblom , Jing Liu

Data inconsistency leads to a slow training process when deep neural networks are used for the inverse design of photonic devices, an issue that arises from the fundamental property of non-uniqueness in all inverse scattering problems. Here…

Optics · Physics 2018-04-09 Dianjing Liu , Yixuan Tan , Erfan Khoram , Zongfu Yu

Mechanistic Interpretability (MI) promises a path toward fully understanding how neural networks make their predictions. Prior work demonstrates that even when trained to perform simple arithmetic, models can implement a variety of…

Machine Learning · Computer Science 2024-05-28 Ouail Kitouni , Niklas Nolte , Víctor Samuel Pérez-Díaz , Sokratis Trifinopoulos , Mike Williams

Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…

Machine Learning · Computer Science 2026-02-18 Jens U. Kreber , Christian Weißenfels , Joerg Stueckler

Tree ensemble models like random forests and gradient boosting machines are widely used in machine learning due to their excellent predictive performance. However, a high-performance ensemble consisting of a large number of decision trees…

Machine Learning · Statistics 2024-10-28 Zebin Yang , Agus Sudjianto , Xiaoming Li , Aijun Zhang