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Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Optimizing an experimental system can be extremely challenging when each experiment is expensive, time-consuming, or difficult to perform. Existing optimizers for expensive black-box problems, such as Bayesian optimization, are typically…

As large language models (LLMs) continue to advance, the need for up-to-date and well-organized benchmarks becomes increasingly critical. However, many existing datasets are scattered, difficult to manage, and make it challenging to perform…

Machine Learning · Computer Science 2025-06-03 Eunsu Kim , Haneul Yoo , Guijin Son , Hitesh Patel , Amit Agarwal , Alice Oh

Although a large number of optimization algorithms have been proposed for black box optimization problems, the no free lunch theorems inform us that no algorithm can beat others on all types of problems. Different types of optimization…

Neural and Evolutionary Computing · Computer Science 2020-01-07 Yaodong He , Shiu Yin Yuen

As models become increasingly sophisticated, conventional algorithm benchmarks are increasingly saturated, underscoring the need for more challenging benchmarks to guide future improvements in algorithmic reasoning. This paper introduces…

Artificial Intelligence · Computer Science 2025-06-13 Yaoming Zhu , Junxin Wang , Yiyang Li , Lin Qiu , ZongYu Wang , Jun Xu , Xuezhi Cao , Yuhuai Wei , Mingshi Wang , Xunliang Cai , Rong Ma

Undeniably, Large Language Models (LLMs) have stirred an extraordinary wave of innovation in the machine learning research domain, resulting in substantial impact across diverse fields such as reinforcement learning, robotics, and computer…

Machine Learning · Computer Science 2024-05-10 Xingyou Song , Yingtao Tian , Robert Tjarko Lange , Chansoo Lee , Yujin Tang , Yutian Chen

Evolutionary computation (EC), as a powerful optimization algorithm, has been applied across various domains. However, as the complexity of problems increases, the limitations of EC have become more apparent. The advent of large language…

Neural and Evolutionary Computing · Computer Science 2024-05-24 Jinyu Cai , Jinglue Xu , Jialong Li , Takuto Ymauchi , Hitoshi Iba , Kenji Tei

Optimizing discrete black-box functions is key in several domains, e.g. protein engineering and drug design. Due to the lack of gradient information and the need for sample efficiency, Bayesian optimization is an ideal candidate for these…

The personalization of black-box large language models (LLMs) is a critical yet challenging task. Existing approaches predominantly rely on context injection, where user history is embedded into the prompt to directly guide the generation…

Computation and Language · Computer Science 2025-11-10 Teqi Hao , Xioayu Tan , Shaojie Shi , Yinghui Xu , Xihe Qiu

Dynamic multi-objective optimization (DMOO) has recently attracted increasing interest from both academic researchers and engineering practitioners, as numerous real-world applications that evolve over time can be naturally formulated as…

Neural and Evolutionary Computing · Computer Science 2026-01-06 Chang Shao , Qi Zhao , Nana Pu , Shi Cheng , Jing Jiang , Yuhui Shi

Experimental (design) optimization is a key driver in designing and discovering new products and processes. Bayesian Optimization (BO) is an effective tool for optimizing expensive and black-box experimental design processes. While Bayesian…

Machine Learning · Computer Science 2024-02-28 Arun Kumar A , Alistair Shilton , Sunil Gupta , Santu Rana , Stewart Greenhill , Svetha Venkatesh

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

We present SEvoBench, a modern C++ framework for evolutionary computation (EC), specifically designed to systematically benchmark evolutionary single-objective optimization algorithms. The framework features modular implementations of…

Neural and Evolutionary Computing · Computer Science 2025-05-26 Yongkang Yang , Jian Zhao , Tengfei Yang

Many real-world scientific and industrial applications require the optimization of expensive black-box functions. Bayesian Optimization (BO) provides an effective framework for such problems. However, traditional BO methods are prone to get…

Artificial Intelligence · Computer Science 2025-09-29 Zhuo Yang , Daolang Wang , Lingli Ge , Beilun Wang , Tianfan Fu , Yuqiang Li

With the rapid advancement of human science and technology, problems in industrial scenarios are becoming increasingly challenging, bringing significant challenges to traditional algorithm design. Automated algorithm design with LLMs…

Artificial Intelligence · Computer Science 2026-03-10 Chen Lu , Ke Xue , Chengrui Gao , Yunqi Shi , Siyuan Xu , Mingxuan Yuan , Chao Qian , Zhi-Hua Zhou

Bayesian optimization (BO) is a successful methodology to optimize black-box functions that are expensive to evaluate. While traditional methods optimize each black-box function in isolation, there has been recent interest in speeding up BO…

Machine Learning · Statistics 2019-09-30 Valerio Perrone , Huibin Shen , Matthias Seeger , Cedric Archambeau , Rodolphe Jenatton

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization…

Machine Learning · Computer Science 2023-07-26 Xiaobin Li , Kai Wu , Xiaoyu Zhang , Handing Wang , Jing Liu

Black-box optimization (BBO) algorithms are concerned with finding the best solutions for problems with missing analytical details. Most classical methods for such problems are based on strong and fixed a priori assumptions, such as…

Machine Learning · Computer Science 2023-02-01 Minfang Lu , Shuai Ning , Shuangrong Liu , Fengyang Sun , Bo Zhang , Bo Yang , Lin Wang

Large Language Model (LLM) personalization aims to align model behaviors with individual user preferences. Existing methods often focus on isolated user histories, neglecting the essential role of inter-user differences. We propose C-BPO, a…

Computation and Language · Computer Science 2026-05-12 Xilai Ma , Liye Zhao , Weijun Yao , Haibing Di , Wenya Wang , Jing Li

Many real-world optimization problems are guided by complex, subjective preferences that are difficult to express as explicit closed-form objectives. In response, we introduce Language-in-the-Loop Optimization (LILO), a Bayesian…

Machine Learning · Computer Science 2026-05-12 Katarzyna Kobalczyk , Zhiyuan Jerry Lin , Benjamin Letham , Zhuokai Zhao , Maximilian Balandat , Eytan Bakshy
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