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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

Selecting an optimal set of exemplars is critical for good performance of in-context learning. However, prior exemplar search methods narrowly optimize for predictive accuracy, critically neglecting model calibration--a key determinant of…

Machine Learning · Computer Science 2025-10-02 Gaoxiang Luo , Aryan Deshwal

The rapid growth of Large Language Models (LLMs) has been a driving force in transforming various domains, reshaping the artificial general intelligence landscape. However, the increasing computational and memory demands of these models…

Computation and Language · Computer Science 2024-04-22 Tianyu Ding , Tianyi Chen , Haidong Zhu , Jiachen Jiang , Yiqi Zhong , Jinxin Zhou , Guangzhi Wang , Zhihui Zhu , Ilya Zharkov , Luming Liang

Autonomous navigation often requires the simultaneous optimization of multiple objectives. The most common approach scalarizes these into a single cost function using a weighted sum, but this method is unable to find all possible trade-offs…

Robotics · Computer Science 2026-04-07 Krishna Kalavadia , Shamak Dutta , Yash Vardhan Pant , Stephen L. Smith

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

Optimization of accelerator performance parameters is limited by numerous trade-offs and finding the appropriate balance between optimization goals for an unknown system is challenging to achieve. Here we show that multi-objective Bayesian…

Accelerator Physics · Physics 2023-03-29 F. Irshad , C. Eberle , F. M. Foerster , K. v. Grafenstein , F. Haberstroh , E. Travac , N. Weisse , S. Karsch , A. Döpp

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

Classical evolutionary approaches for multiobjective optimization are quite accurate but incur a lot of queries to the objectives; this can be prohibitive when objectives are expensive oracles. A sample-efficient approach to solving…

Optimization and Control · Mathematics 2025-02-18 Ashwin Renganathan , Kade E. Carlson

Local optimization presents a promising approach to expensive, high-dimensional black-box optimization by sidestepping the need to globally explore the search space. For objective functions whose gradient cannot be evaluated directly,…

Machine Learning · Computer Science 2023-01-18 Quan Nguyen , Kaiwen Wu , Jacob R. Gardner , Roman Garnett

Multi-objective alignment from human feedback (MOAHF) in large language models (LLMs) is a challenging problem as human preferences are complex, multifaceted, and often conflicting. Recent works on MOAHF considered a-priori multi-objective…

Machine Learning · Computer Science 2024-12-10 Subhojyoti Mukherjee , Anusha Lalitha , Sailik Sengupta , Aniket Deshmukh , Branislav Kveton

While model serving has unlocked unprecedented capabilities, the high cost of serving large-scale models continues to be a significant barrier to widespread accessibility and rapid innovation. Compiler optimizations have long driven…

Machine Learning · Computer Science 2026-02-05 Annabelle Sujun Tang , Christopher Priebe , Rohan Mahapatra , Lianhui Qin , Hadi Esmaeilzadeh

The large-scale multiobjective optimization problem (LSMOP) is characterized by simultaneously optimizing multiple conflicting objectives and involving hundreds of decision variables. Many real-world applications in engineering fields can…

Neural and Evolutionary Computing · Computer Science 2023-04-17 Haokai Hong , Min Jiang , Gary G. Yen

Bayesian Optimization (BO) is a powerful tool for optimizing expensive black-box objective functions. While extensive research has been conducted on the single-objective optimization problem, the multi-objective optimization problem remains…

Machine Learning · Computer Science 2025-10-27 Lam Ngo , Huong Ha , Jeffrey Chan , Hongyu Zhang

Radio frequency (RF) cavities are commonly used to accelerate charged particle beams. The shape of the RF cavity determines the resonant electromagnetic fields and frequencies, which need to satisfy a variety of requirements for a stable…

Accelerator Physics · Physics 2019-03-18 Marija Kranjcevic , Andreas Adelmann , Peter Arbenz , Alessandro Citterio , Lukas Stingelin

This paper addresses the problem of approximating the set of all solutions for Multi-objective Markov Decision Processes. We show that in the vast majority of interesting cases, the number of solutions is exponential or even infinite. In…

Machine Learning · Computer Science 2020-09-18 L. Mandow , J. L. Pérez de la Cruz , N. Pozas

Real-life combinatorial optimization problems often involve several conflicting objectives, such as price, product quality and sustainability. A computationally-efficient way to tackle multiple objectives is to aggregate them into a…

Artificial Intelligence · Computer Science 2025-08-28 Marianne Defresne , Jayanta Mandi , Tias Guns

Multi-objective integer or mixed-integer programming problems typically have disconnected feasible domains, making the task of constructing an approximation of the Pareto front challenging. The present paper shows that certain algorithms…

Optimization and Control · Mathematics 2021-05-25 Regina S. Burachik , C. Yalçın Kaya , M. Mustafa Rizvi

Heuristics are commonly used to tackle various search and optimization problems. Design heuristics usually require tedious manual crafting with domain knowledge. Recent works have incorporated Large Language Models (LLMs) into automatic…

Artificial Intelligence · Computer Science 2025-02-05 Shunyu Yao , Fei Liu , Xi Lin , Zhichao Lu , Zhenkun Wang , Qingfu Zhang

Multi-objective probabilistic model checking provides a way to verify several, possibly conflicting, quantitative properties of a stochastic system. It has useful applications in controller synthesis and compositional probabilistic…

Logic in Computer Science · Computer Science 2015-03-20 Vojtech Forejt , Marta Kwiatkowska , David Parker

Direct Multisearch (DMS) is a Derivative-free Optimization class of algorithms suited for computing approximations to the complete Pareto front of a given Multiobjective Optimization problem. It has a well-supported convergence analysis and…

Optimization and Control · Mathematics 2021-05-10 S. Tavares , C. P. Brás , A. L. Custódio , V. Duarte , P. Medeiros