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Inverse problems arise anywhere we have indirect measurement. As, in general they are ill-posed, to obtain satisfactory solutions for them needs prior knowledge. Classically, different regularization methods and Bayesian inference based…

Machine Learning · Statistics 2023-08-31 Ali Mohammad-Djafari , Ning Chu , Li Wang , Liang Yu

Bayesian optimization (BO) is a popular paradigm for global optimization of expensive black-box functions, but there are many domains where the function is not completely a black-box. The data may have some known structure (e.g. symmetries)…

Machine Learning · Computer Science 2022-12-08 Samuel Kim , Peter Y. Lu , Charlotte Loh , Jamie Smith , Jasper Snoek , Marin Soljačić

Existing image restoration methods mostly leverage the posterior distribution of natural images. However, they often assume known degradation and also require supervised training, which restricts their adaptation to complex real…

Computer Vision and Pattern Recognition · Computer Science 2023-04-05 Ben Fei , Zhaoyang Lyu , Liang Pan , Junzhe Zhang , Weidong Yang , Tianyue Luo , Bo Zhang , Bo Dai

Generative models have proven to be an outstanding tool for representing high-dimensional probability distributions and generating realistic-looking images. An essential characteristic of generative models is their ability to produce…

Machine Learning · Computer Science 2019-11-26 Mohamed Elfeki , Camille Couprie , Morgane Riviere , Mohamed Elhoseiny

Deep neural networks as image priors have been recently introduced for problems such as denoising, super-resolution and inpainting with promising performance gains over hand-crafted image priors such as sparsity and low-rank. Unlike learned…

Computer Vision and Pattern Recognition · Computer Science 2020-03-31 Gauri Jagatap , Chinmay Hegde

Deep-learning has achieved good performance and shown great potential for solving forward and inverse problems. In this work, two categories of innovative deep-learning based inverse modeling methods are proposed and compared. The first…

Signal Processing · Electrical Eng. & Systems 2021-04-28 Nanzhe Wang , Haibin Chang , Dongxiao Zhang

In recent works, both sparsity-based methods as well as learning-based methods have proven to be successful in solving several challenging linear inverse problems. However, sparsity priors for natural signals and images suffer from poor…

Machine Learning · Statistics 2018-02-26 Viraj Shah , Chinmay Hegde

High-throughput virtual screening is an indispensable technique utilized in the discovery of small molecules. In cases where the library of molecules is exceedingly large, the cost of an exhaustive virtual screen may be prohibitive.…

Quantitative Methods · Quantitative Biology 2022-05-05 David E. Graff , Matteo Aldeghi , Joseph A. Morrone , Kirk E. Jordan , Edward O. Pyzer-Knapp , Connor W. Coley

Conventional meta-atom designs rely heavily on researchers' prior knowledge and trial-and-error searches using full-wave simulations, resulting in time-consuming and inefficient processes. Inverse design methods based on optimization…

Machine Learning · Computer Science 2023-12-11 Zezhou Zhang , Chuanchuan Yang , Yifeng Qin , Hao Feng , Jiqiang Feng , Hongbin Li

Diffusion models have emerged as powerful generative priors for solving PDE-constrained inverse problems. Compared to end-to-end approaches relying on massive paired datasets, explicitly decoupling the prior distribution of physical…

Numerical Analysis · Mathematics 2026-04-23 Haibo Liu , Guang Lin

Solving high-dimensional PDE-governed inverse problems is often challenging due to complex non-Gaussian posterior distributions, expensive forward model evaluations, and misspecified prior information. To address these issues, we propose a…

Machine Learning · Computer Science 2026-05-29 Yueyang Wang , Xili Wang , Kejun Tang , Xiaoliang Wan , Tao Zhou , Chao Yang

Simulation and optimization are crucial for advancing the engineering design of complex systems and processes. Traditional optimization methods require substantial computational time and effort due to their reliance on resource-intensive…

Machine Learning · Computer Science 2025-08-28 Janak M. Patel , Milad Ramezankhani , Anirudh Deodhar , Dagnachew Birru

Bayesian optimization (BO) is widely adopted in black-box optimization problems and it relies on a surrogate model to approximate the black-box response function. With the increasing number of black-box optimization tasks solved and even…

Machine Learning · Computer Science 2023-08-10 Wenlong Lyu , Shoubo Hu , Jie Chuai , Zhitang Chen

In a task where many similar inverse problems must be solved, evaluating costly simulations is impractical. Therefore, replacing the model $y$ with a surrogate model $y_s$ that can be evaluated quickly leads to a significant speedup. The…

Numerical Analysis · Mathematics 2024-05-15 Phillip Semler , Martin Weiser

Deep Gaussian Processes (DGPs) are hierarchical generalizations of Gaussian Processes that combine well calibrated uncertainty estimates with the high flexibility of multilayer models. One of the biggest challenges with these models is that…

Machine Learning · Statistics 2018-11-13 Marton Havasi , José Miguel Hernández-Lobato , Juan José Murillo-Fuentes

Metasurfaces are subwavelength-structured artificial media that can shape and localize electromagnetic waves in unique ways. The inverse design of these devices is a non-convex optimization problem in a high dimensional space, making global…

Computational Physics · Physics 2019-11-22 Jiaqi Jiang , Jonathan A. Fan

A common challenge in computer experiments and related fields is to efficiently explore the input space using a small number of samples, i.e., the experimental design problem. Much of the recent focus in the computer experiment literature,…

Methodology · Statistics 2019-07-01 Boya Zhang , D. Austin Cole , Robert B. Gramacy

Inverse modeling for computing a high-dimensional spatially-varying property field from indirect sparse and noisy observations is a challenging problem. This is due to the complex physical system of interest often expressed in the form of…

Computational Physics · Physics 2021-02-22 Govinda Anantha Padmanabha , Nicholas Zabaras

Neural network optimization remains one of the most consequential yet poorly understood challenges in modern AI research, where improvements in training algorithms can lead to enhanced feature learning in foundation models,…

Machine Learning · Computer Science 2025-12-23 Ansh Nagwekar

The development of a reliable and robust surrogate model is often constrained by the dimensionality of the problem. For a system with high-dimensional inputs/outputs (I/O), conventional approaches usually use a low-dimensional manifold to…

Image and Video Processing · Electrical Eng. & Systems 2020-10-01 Xihaier Luo , Ahsan Kareem