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Multi-objective optimization (MOO) aims to optimize multiple, possibly conflicting objectives with widespread applications. We introduce a novel interacting particle method for MOO inspired by molecular dynamics simulations. Our approach…

Machine Learning · Computer Science 2024-11-22 Yinuo Ren , Tesi Xiao , Tanmay Gangwani , Anshuka Rangi , Holakou Rahmanian , Lexing Ying , Subhajit Sanyal

Multiobjective combinatorial optimization (MOCO) problems can be found in many real-world applications. However, exactly solving these problems would be very challenging, particularly when they are NP-hard. Many handcrafted heuristic…

Machine Learning · Computer Science 2022-05-10 Xi Lin , Zhiyuan Yang , Qingfu Zhang

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

Many complex systems obey to optimality conditions that are usually not simple. Conflicting traits often interact making a Multi Objective Optimization (MOO) approach necessary. Recent MOO research on complex systems report about the Pareto…

Physics and Society · Physics 2015-09-16 Luís F. Seoane , Ricard Solé

Machine learning methods have been used to accelerate the molecule optimization process. However, efficient search for optimized molecules satisfying several properties with scarce labeled data remains a challenge for machine learning…

Biomolecules · Quantitative Biology 2022-12-20 Xin Xia , Yansen Su , Chunhou Zheng , Xiangxiang Zeng

Many real world applications can be framed as multi-objective optimization problems, where we wish to simultaneously optimize for multiple criteria. Bayesian optimization techniques for the multi-objective setting are pertinent when the…

Machine Learning · Computer Science 2019-06-24 Biswajit Paria , Kirthevasan Kandasamy , Barnabás Póczos

Optimistic methods have been applied with success to single-objective optimization. Here, we attempt to bridge the gap between optimistic methods and multi-objective optimization. In particular, this paper is concerned with solving…

Optimization and Control · Mathematics 2016-12-28 Abdullah Al-Dujaili , S. Suresh

Expensive multi-objective optimization problems can be found in many real-world applications, where their objective function evaluations involve expensive computations or physical experiments. It is desirable to obtain an approximate Pareto…

Neural and Evolutionary Computing · Computer Science 2022-10-18 Xi Lin , Zhiyuan Yang , Xiaoyuan Zhang , Qingfu Zhang

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

Multi-objective Bayesian optimization (MOBO) provides a principled framework for optimizing expensive black-box functions with multiple objectives. However, existing MOBO methods often struggle with coverage, scalability with respect to the…

Machine Learning · Computer Science 2026-04-20 Yaohong Yang , Sammie Katt , Samuel Kaski

Multi-objective combinatorial optimization seeks Pareto-optimal solutions over exponentially large discrete spaces, yet existing methods sacrifice generality, scalability, or theoretical guarantees. We reformulate it as an online learning…

Machine Learning · Computer Science 2026-02-13 Esha Singh , Dongxia Wu , Chien-Yi Yang , Tajana Rosing , Rose Yu , Yi-An Ma

Multi-Objective Alignment (MOA) aims to align LLMs' responses with multiple human preference objectives, with Direct Preference Optimization (DPO) emerging as a prominent approach. However, we find that DPO-based MOA approaches suffer from…

Machine Learning · Computer Science 2025-12-09 Moxin Li , Yuantao Zhang , Wenjie Wang , Wentao Shi , Zhuo Liu , Fuli Feng , Tat-Seng Chua

In offline multi-objective optimization (MOO), we leverage an offline dataset of designs and their associated labels to simultaneously minimize multiple objectives. This setting more closely mirrors complex real-world problems compared to…

Computational Engineering, Finance, and Science · Computer Science 2025-02-21 Ye Yuan , Can Chen , Christopher Pal , Xue Liu

We consider the problem of black-box multi-objective optimization (MOO) using expensive function evaluations (also referred to as experiments), where the goal is to approximate the true Pareto set of solutions by minimizing the total…

Machine Learning · Computer Science 2021-11-05 Syrine Belakaria , Aryan Deshwal , Janardhan Rao Doppa

The development of artificial intelligence (AI) for science has led to the emergence of learning-based research paradigms, necessitating a compelling reevaluation of the design of multi-objective optimization (MOO) methods. The new…

Machine Learning · Computer Science 2023-11-02 Linxi Yang , Xinmin Yang , Liping Tang

Automated experimentation has the potential to revolutionize scientific discovery, but its effectiveness depends on well-defined optimization targets, which are often uncertain or probabilistic in real-world settings. In this work, we…

Machine Learning · Computer Science 2025-04-10 Yu Liu , Sergei V. Kalinin

Multiobjective optimization problems (MOPs) are prevalent in machine learning, with applications in multi-task learning, learning under fairness or robustness constraints, etc. Instead of reducing multiple objective functions into a scalar…

Mathematical Software · Computer Science 2024-10-14 Xiaoyuan Zhang , Liang Zhao , Yingying Yu , Xi Lin , Yifan Chen , Han Zhao , Qingfu Zhang

3D Mixed Reality interfaces have nearly unlimited space for layout placement, making automatic UI adaptation crucial for enhancing the user experience. Such adaptation is often formulated as a multi-objective optimization (MOO) problem,…

Human-Computer Interaction · Computer Science 2025-09-24 Yao Song , Christoph Gebhardt , Yi-Chi Liao , Christian Holz

Offline multi-objective optimization (MOO) aims to recover Pareto-optimal designs given a finite, static dataset. Recent generative approaches, including diffusion models, show strong performance under hypervolume, yet their behavior under…

Machine Learning · Computer Science 2026-05-13 Stephanie Holly , Alexandru-Ciprian Zăvoianu , Siegfried Silber , Sepp Hochreiter , Werner Zellinger

High dimensional black-box optimization has broad applications but remains a challenging problem to solve. Given a set of samples $\{\vx_i, y_i\}$, building a global model (like Bayesian Optimization (BO)) suffers from the curse of…

Machine Learning · Computer Science 2022-03-15 Linnan Wang , Rodrigo Fonseca , Yuandong Tian