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Molecular property optimization (MPO) problems are inherently challenging since they are formulated over discrete, unstructured spaces and the labeling process involves expensive simulations or experiments, which fundamentally limits the…

Biomolecules · Quantitative Biology 2024-01-04 Farshud Sorourifar , Thomas Banker , Joel A. Paulson

Bayesian optimization (BO) provides a powerful framework for optimizing black-box, expensive-to-evaluate functions. It is therefore an attractive tool for engineering design problems, typically involving multiple objectives. Thanks to the…

Machine Learning · Computer Science 2024-09-06 Navid Ansari , Alireza Javanmardi , Eyke Hüllermeier , Hans-Peter Seidel , Vahid Babaei

Combinatorial optimization can be described as the problem of finding a feasible subset that maximizes a objective function. The paper discusses combinatorial optimization problems, where for each dimension the set of feasible subsets is…

Computational Complexity · Computer Science 2024-11-27 Nimrod Megiddo

In this paper we propose a sequential minimax optimization (SMO) method for solving a class of constrained bilevel optimization problems in which the lower-level part is a possibly nonsmooth convex optimization problem, while the…

Optimization and Control · Mathematics 2025-11-11 Zhaosong Lu , Sanyou Mei

Combinatorial optimization assumes that all parameters of the optimization problem, e.g. the weights in the objective function is fixed. Often, these weights are mere estimates and increasingly machine learning techniques are used to for…

Machine Learning · Computer Science 2019-11-25 Jaynta Mandi , Emir Demirović , Peter. J Stuckey , Tias Guns

In bilevel optimization problems, a leader and a follower make their decisions in a hierarchy, and both decisions may influence each other. Usually one assumes that both players have full knowledge also of the other player's data. In a more…

Optimization and Control · Mathematics 2026-02-19 Dorothee Henke

Quadratic Unconstrained Binary Optimization (QUBO) is recognized as a unifying framework for modeling a wide range of problems. Problems can be solved with commercial solvers customized for solving QUBO and since QUBO have degree two, it is…

Optimization and Control · Mathematics 2021-07-27 Amit Verma , Mark Lewis , Gary Kochenberger

Bilevel optimization problems are a class of challenging optimization problems, which contain two levels of optimization tasks. In these problems, the optimal solutions to the lower level problem become possible feasible candidates to the…

Neural and Evolutionary Computing · Computer Science 2013-10-08 Ankur Sinha , Pekka Malo , Kalyanmoy Deb

Optimization problems pervade essentially every scientific discipline and industry. Many such problems require finding a solution that maximizes the number of constraints satisfied. Often, these problems are particularly difficult to solve…

Artificial Intelligence · Computer Science 2017-10-26 Fabio L. Traversa , Pietro Cicotti , Forrest Sheldon , Massimiliano Di Ventra

Multi-objective optimization involving Quadratic Unconstrained Binary Optimization (QUBO) problems arises in various domains. A fundamental challenge in this context is the effective balancing of multiple objectives, each potentially…

Machine Learning · Computer Science 2026-03-03 Loong Kuan Lee , Thore Gerlach , Nico Piatkowski

Bilevel programming is one of the very active areas of research with many real-life applications in economics and engineering. Bilevel problems are hierarchical problems consisting of lower-level and upper-level problems, respectively. The…

Optimization and Control · Mathematics 2025-10-24 Kuntal Som , Thirumulanathan D , Joydeep Dutta

Black-box optimization (BBO) involves functions that are unknown, inexact and/or expensive-to-evaluate. Existing BBO algorithms face several challenges, including high computational cost from extensive evaluations, difficulty in handling…

Optimization and Control · Mathematics 2025-09-26 Zixuan Zhang , Xiaowei Song , Jiaming Li , Yujiao Zeng , Yaling Nie , Min Zhu , Dongyun Lu , Yibo Zhang , Xin Xiao , Jie Li

Learning-augmented algorithms are a prominent recent development in beyond worst-case analysis. In this framework, a problem instance is provided with a prediction (``advice'') from a machine-learning oracle, which provides partial…

Data Structures and Algorithms · Computer Science 2025-06-03 Idan Attias , Xing Gao , Lev Reyzin

Engineering optimization is typically multiobjective and multidisciplinary with complex constraints, and the solution of such complex problems requires efficient optimization algorithms. Recently, Xin-She Yang proposed a bat-inspired…

Optimization and Control · Mathematics 2012-03-30 Xin-She Yang

Optimisation problems often have multiple conflicting objectives that can be computationally and/or financially expensive. Mono-surrogate Bayesian optimisation (BO) is a popular model-based approach for optimising such black-box functions.…

Machine Learning · Computer Science 2022-08-11 George De Ath , Tinkle Chugh , Alma A. M. Rahat

Bayesian optimization (BO) is a widely used algorithm for solving expensive black-box optimization problems. However, its performance decreases significantly on high-dimensional problems due to the inherent high-dimensionality of the…

Machine Learning · Computer Science 2025-04-16 Jundi Huang , Dawei Zhan

Boolean satisfiability is a propositional logic problem of interest in multiple fields, e.g., physics, mathematics, and computer science. Beyond a field of research, instances of the SAT problem, as it is known, require efficient solution…

Emerging Technologies · Computer Science 2020-11-13 S. R. B. Bearden , Y. R. Pei , M. Di Ventra

Optimization Modulo Theories (OMT) is an extension of SMT which allows for finding models that optimize given objectives. (Partial weighted) MaxSMT --or equivalently OMT with Pseudo-Boolean objective functions, OMT+PB-- is a very-relevant…

Logic in Computer Science · Computer Science 2017-02-09 Roberto Sebastiani , Patrick Trentin

Bayesian Optimisation (BO) methods seek to find global optima of objective functions which are only available as a black-box or are expensive to evaluate. Such methods construct a surrogate model for the objective function, quantifying the…

Machine Learning · Statistics 2023-01-10 Enrico Crovini , Simon L. Cotter , Konstantinos Zygalakis , Andrew B. Duncan

Multiobjective simulation optimization (MOSO) problems are optimization problems with multiple conflicting objectives, where evaluation of at least one of the objectives depends on a black-box numerical code or real-world experiment, which…

Optimization and Control · Mathematics 2025-01-13 Tyler H. Chang , Stefan M. Wild