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Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of…

Computational Engineering, Finance, and Science · Computer Science 2022-10-11 Wenhao Gao , Tianfan Fu , Jimeng Sun , Connor W. Coley

In this paper, an evolutionary many-objective optimization algorithm based on corner solution search (MaOEA-CS) was proposed. MaOEA-CS implicitly contains two phases: the exploitative search for the most important boundary optimal solutions…

Artificial Intelligence · Computer Science 2018-06-11 Xinye Cai , Haoran Sun , Chunyang Zhu , Zhenyu Li , Qingfu Zhang

Many scientific and industrial applications require the joint optimization of multiple, potentially competing objectives. Multi-objective Bayesian optimization (MOBO) is a sample-efficient framework for identifying Pareto-optimal solutions.…

Machine Learning · Computer Science 2024-06-10 Ji Won Park , Nataša Tagasovska , Michael Maser , Stephen Ra , Kyunghyun Cho

Aircraft aerodynamic design optimization must account for the varying operating conditions along the cruise segment as opposed to designing at one fixed operating condition, to arrive at more realistic designs. Conventional approaches…

Optimization and Control · Mathematics 2025-12-03 Kade Carlson , Ashwin Renganathan

Benchmark problems play a central role in assessing the performance of numerical optimization algorithms. However, many existing constrained multiobjective optimization benchmark problems rely on overly restricted constructions or lack…

Optimization and Control · Mathematics 2026-04-13 Anne Auger , Dimo Brockhoff , Luka Opravš , Tea Tušar

An important task in multi-objective optimization is generating the Pareto front -- the set of all Pareto-optimal compromises among multiple objective functions applied to the same set of variables. Since this task can be computationally…

Quantum Physics · Physics 2025-11-04 Andrew D. King

The fitting of physical models is often done only using a single target observable. However, when multiple targets are considered, the fitting procedure becomes cumbersome, there being no easy way to quantify the robustness of the model for…

Chemical Physics · Physics 2022-01-12 Rodrigo A. Vargas-Hernández , Chern Chuang , Paul Brumer

Realizing high-throughput aberration-corrected Scanning Transmission Electron Microscopy (STEM) exploration of atomic structures requires rapid tuning of multipole probe correctors while compensating for the inevitable drift of the optical…

Machine Learning · Computer Science 2026-01-28 Utkarsh Pratiush , Austin Houston , Richard Liu , Gerd Duscher , Sergei Kalinin

We develop parallel predictive entropy search (PPES), a novel algorithm for Bayesian optimization of expensive black-box objective functions. At each iteration, PPES aims to select a batch of points which will maximize the information gain…

Machine Learning · Computer Science 2015-11-24 Amar Shah , Zoubin Ghahramani

Large language models (LLMs) are increasingly deployed in real-world applications that require careful balancing of multiple, often conflicting, objectives, such as informativeness versus conciseness, or helpfulness versus creativity.…

Machine Learning · Computer Science 2025-08-12 Qiang He , Setareh Maghsudi

Multi-objective optimization problems can be found in many real-world applications, where the objectives often conflict each other and cannot be optimized by a single solution. In the past few decades, numerous methods have been proposed to…

Machine Learning · Computer Science 2024-07-24 Xi Lin , Xiaoyuan Zhang , Zhiyuan Yang , Fei Liu , Zhenkun Wang , Qingfu Zhang

The main feature of large-scale multi-objective optimization problems (LSMOP) is to optimize multiple conflicting objectives while considering thousands of decision variables at the same time. An efficient LSMOP algorithm should have the…

Neural and Evolutionary Computing · Computer Science 2021-08-10 Haokai Hong , Kai Ye , Min Jiang , Donglin Cao , Kay Chen Tan

High-dimensional Bayesian optimization (BO) tasks such as molecular design often require 10,000 function evaluations before obtaining meaningful results. While methods like sparse variational Gaussian processes (SVGPs) reduce computational…

Machine Learning · Computer Science 2025-06-11 Natalie Maus , Kyurae Kim , Geoff Pleiss , David Eriksson , John P. Cunningham , Jacob R. Gardner

We propose a surrogate-assisted reference vector adaptation (SRVA) method to solve expensive multi- and many-objective optimization problems with various Pareto front shapes. SRVA is coupled with a multi-objective Bayesian optimization…

Machine Learning · Computer Science 2021-10-12 Nobuo Namura

Recent advances in learnable evolutionary algorithms have demonstrated the importance of leveraging population distribution information and historical evolutionary trajectories. While significant progress has been made in continuous…

Neural and Evolutionary Computing · Computer Science 2024-12-10 Jiaxiang Huang , Licheng Jiao

In the field of evolutionary multi-objective optimization, the approximation of the Pareto front (PF) is achieved by utilizing a collection of representative candidate solutions that exhibit desirable convergence and diversity. Although…

Neural and Evolutionary Computing · Computer Science 2024-07-10 Peng Chen , Jing Liang , Kangjia Qiao , Ponnuthurai Nagaratnam Suganthan , Xuanxuan Ban

Dealing with multi-objective problems by using generation methods has some interesting advantages since it provides the decision-maker with the complete information about the set of non-dominated points (Pareto front) and a clear overview…

Optimization and Control · Mathematics 2022-09-09 Mariana Mesquita-Cunha , José Rui Figueira , Ana Paula Barbosa-Póvoa

This article focuses on the multi-objective optimization of stochastic simulators with high output variance, where the input space is finite and the objective functions are expensive to evaluate. We rely on Bayesian optimization algorithms,…

Optimization and Control · Mathematics 2022-07-21 Bruno Barracosa , Julien Bect , Héloïse Dutrieux Baraffe , Juliette Morin , Josselin Fournel , Emmanuel Vazquez

Tasks in multi-task learning often correlate, conflict, or even compete with each other. As a result, a single solution that is optimal for all tasks rarely exists. Recent papers introduced the concept of Pareto optimality to this field and…

Machine Learning · Computer Science 2020-08-28 Pingchuan Ma , Tao Du , Wojciech Matusik

Some real problems require the evaluation of expensive and noisy objective functions. Moreover, the analytical expression of these objective functions may be unknown. These functions are known as black-boxes, for example, estimating the…

Machine Learning · Statistics 2021-07-12 Lucia Asencio Martín , Eduardo C. Garrido-Merchán