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In machine learning and molecular design, there exist two approaches: discriminative and generative. In the discriminative approach dubbed forward design, the goal is to map a set of features/molecules to their respective electronics…

Chemical Physics · Physics 2019-04-24 Alain Tchagang , Julio Valdés

We consider infinite-dimensional Bayesian linear inverse problems governed by time-dependent partial differential equations (PDEs) and develop a mathematical and computational framework for optimal design of mobile sensor paths in this…

Optimization and Control · Mathematics 2026-01-22 J. Nicholas Neuberger , Alen Alexanderian , Bart van Bloemen Waanders , Ahmed Attia

The inverse conductivity problem aims at determining the unknown conductivity inside a bounded domain from boundary measurements. In practical applications, algorithms based on minimizing a regularized residual functional subject to PDE…

Numerical Analysis · Mathematics 2025-10-02 Lefu Cai , Zhixin Liu , Minghui Song , Xianchao Wang

Topology Optimization (TO), which maximizes structural robustness under material weight constraints, is becoming an essential step for the automatic design of mechanical parts. However, existing TO algorithms use the Finite Element Analysis…

Robotics · Computer Science 2022-04-14 Zherong Pan , Xifeng Gao , Kui Wu

We consider optimal experimental design (OED) for Bayesian nonlinear inverse problems governed by partial differential equations (PDEs) under model uncertainty. Specifically, we consider inverse problems in which, in addition to the…

Numerical Analysis · Mathematics 2024-07-03 Alen Alexanderian , Ruanui Nicholson , Noemi Petra

The choice of the parameter value for regularized inverse problems is critical to the results and remains a topic of interest. This article explores a criterion for selecting a good parameter value by maximizing the probability of the data,…

Numerical Analysis · Mathematics 2020-02-11 Toby Sanders , Rodrigo B. Platte , Robert D. Skeel

We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…

Materials Science · Physics 2025-03-03 Guanjian Cheng , Xin-Gao Gong , Wan-Jian Yin

Given a set of observations generated by an optimization process, the goal of inverse optimization is to determine likely parameters of that process. We cast inverse optimization as a form of deep learning. Our method, called deep inverse…

Machine Learning · Computer Science 2018-12-04 Yingcong Tan , Andrew Delong , Daria Terekhov

Motion planning under differential constraints is a classic problem in robotics. To date, the state of the art is represented by sampling-based techniques, with the Rapidly-exploring Random Tree algorithm as a leading example. Yet, the…

Robotics · Computer Science 2015-03-03 Edward Schmerling , Lucas Janson , Marco Pavone

Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…

Soft Condensed Matter · Physics 2020-04-13 Zachary M. Sherman , Michael P. Howard , Beth A. Lindquist , Ryan B. Jadrich , Thomas M. Truskett

Recent advances in convex optimization have leveraged computer-assisted proofs to develop optimized first-order methods that improve over classical algorithms. However, each optimized method is specially tailored for a particular problem…

Optimization and Control · Mathematics 2025-07-01 Jinho Bok , Jason M. Altschuler

The Bayesian approach has proved to be a coherent approach to handle ill posed Inverse problems. However, the Bayesian calculations need either an optimization or an integral calculation. The maximum a posteriori (MAP) estimation requires…

Data Analysis, Statistics and Probability · Physics 2007-05-23 A. Mohammad-Djafari

Classical control of cyber-physical systems used to rely on basic linear controllers. These controllers provided a safe and robust behavior but lack the ability to perform more complex controls such as aggressive maneuvering or performing…

Logic in Computer Science · Computer Science 2019-04-22 Guillaume Davy , Eric Féron , Pierre-Loïc Garoche , Didier Henrion

A problem of reconstruction of the topology and the respective edge resistance values of an unknown circular planar passive resistive network using limitedly available resistance distance measurements is considered. We develop a multistage…

Systems and Control · Electrical Eng. & Systems 2026-04-29 Shivanagouda Biradar , Deepak U Patil

Optical routers are fundamental to photonic systems, but their performance is often limited by unwanted reflections and constrained functionalities. Existing design strategies generally lack complete control over reflectionless pathways and…

Optics · Physics 2026-01-09 Yongxing Wang , Zehui Du , Zhenshuo Xu , Pei Xiao , Jizi Lin , Yufeng Zhang , Jie Luo

Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…

Materials Science · Physics 2025-06-19 Chaohong Wang , Alberto Pérez de Alba Ortíz , Marjolein Dijkstra

Modern control designs in robotics, aerospace, and cyber-physical systems rely heavily on real-world data obtained through system outputs. However, these outputs can be compromised by system faults and malicious attacks, distorting critical…

Systems and Control · Electrical Eng. & Systems 2024-09-17 Hiroyasu Tsukamoto , Joudi Hajar , Soon-Jo Chung , Fred Y. Hadaegh

The phenomenon of adversarial examples has been revealed in variant scenarios. Recent studies show that well-designed adversarial defense strategies can improve the robustness of deep learning models against adversarial examples. However,…

Computer Vision and Pattern Recognition · Computer Science 2022-08-16 Jialiang Sun , Wen Yao , Tingsong Jiang , Xiaoqian Chen

In this paper we provide a thorough, rigorous theoretical framework to assess optimality guarantees of sampling-based algorithms for drift control systems: systems that, loosely speaking, can not stop instantaneously due to momentum. We…

Robotics · Computer Science 2015-10-28 Edward Schmerling , Lucas Janson , Marco Pavone

Inverse design enables automating the discovery and optimization of devices achieving performance significantly exceeding that of traditional human-engineered designs. However, existing methodologies to inverse-design electromagnetic…

Computational Physics · Physics 2026-01-30 Jui-Hung Sun , Mohamed Elsawaf , Yifei Zheng , Ho-Chun Lin , Chia Wei Hsu , Constantine Sideris