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Related papers: Design-Bench: Benchmarks for Data-Driven Offline M…

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Offline optimization is a fundamental challenge in science and engineering, where the goal is to optimize black-box functions using only offline datasets. This setting is particularly relevant when querying the objective function is…

Machine Learning · Computer Science 2026-01-07 Minsu Kim , Jiayao Gu , Ye Yuan , Taeyoung Yun , Zixuan Liu , Yoshua Bengio , Can Chen

Offline model-based optimization (MBO) aims to maximize a black-box objective function using only an offline dataset of designs and scores. These tasks span various domains, such as robotics, material design, and protein and molecular…

Machine Learning · Computer Science 2025-04-18 Ye Yuan , Youyuan Zhang , Can Chen , Haolun Wu , Zixuan Li , Jianmo Li , James J. Clark , Xue Liu

Data-driven black-box model-based optimization (MBO) problems arise in a great number of practical application scenarios, where the goal is to find a design over the whole space maximizing a black-box target function based on a static…

Machine Learning · Computer Science 2023-10-20 Mingcheng Chen , Haoran Zhao , Yuxiang Zhao , Hulei Fan , Hongqiao Gao , Yong Yu , Zheng Tian

Offline optimization aims to maximize a black-box objective function with a static dataset and has wide applications. In addition to the objective function being black-box and expensive to evaluate, numerous complex real-world problems…

Machine Learning · Computer Science 2024-06-07 Ke Xue , Rong-Xi Tan , Xiaobin Huang , Chao Qian

Offline model-based optimization (MBO) aims to identify a design that maximizes a black-box function using only a fixed, pre-collected dataset of designs and their corresponding scores. A common approach in offline MBO is to train a…

Machine Learning · Computer Science 2025-05-05 Rong-Xi Tan , Ke Xue , Shen-Huan Lyu , Haopu Shang , Yao Wang , Yaoyuan Wang , Sheng Fu , Chao Qian

Offline model-based optimization (MBO) seeks to discover high-performing designs using only a fixed dataset of past evaluations. Most existing methods rely on learning a surrogate model via regression and implicitly assume that good…

Machine Learning · Computer Science 2026-03-05 Shen-Huan Lyu , Rong-Xi Tan , Ke Xue , Yi-Xiao He , Yu Huang , Qingfu Zhang , Chao Qian

Computational design problems arise in a number of settings, from synthetic biology to computer architectures. In this paper, we aim to solve data-driven model-based optimization (MBO) problems, where the goal is to find a design input that…

Machine Learning · Computer Science 2021-07-15 Brandon Trabucco , Aviral Kumar , Xinyang Geng , Sergey Levine

The pursuit of universal black-box optimization (BBO) algorithms is a longstanding goal. However, unlike domains such as language or vision, where scaling structured data has driven generalization, progress in offline BBO remains hindered…

Machine Learning · Computer Science 2025-06-10 Rong-Xi Tan , Ming Chen , Ke Xue , Yao Wang , Yaoyuan Wang , Sheng Fu , Chao Qian

Offline black-box optimization (BBO) aims to find optimal designs based solely on an offline dataset of designs and their labels. Such scenarios frequently arise in domains like DNA sequence design and robotics, where only a few labeled…

Computational Engineering, Finance, and Science · Computer Science 2026-01-22 Ye Yuan , Can , Chen , Zipeng Sun , Dinghuai Zhang , Christopher Pal , Xue Liu

The goal of offline model-based optimization (MBO) is to propose new designs that maximize a reward function given only an offline dataset. However, an important desiderata is to also propose a diverse set of final candidates that capture…

Machine Learning · Computer Science 2025-05-02 Michael S. Yao , James C. Gee , Osbert Bastani

Benchmarking is essential for developing and evaluating black-box optimization algorithms, providing a structured means to analyze their search behavior. Its effectiveness relies on carefully selected problem sets used for evaluation. To…

Neural and Evolutionary Computing · Computer Science 2025-11-17 Iván Olarte Rodríguez , Maria Laura Santoni , Fabian Duddeck , Carola Doerr , Thomas Bäck , Elena Raponi

We study offline black-box optimization (BBO), aiming to discover improved designs from an offline dataset of designs and labels, a problem common in robotics, DNA, and materials science with limited labeled samples. While recent work…

Computational Engineering, Finance, and Science · Computer Science 2026-05-26 Zipeng Sun , Can Chen , Ye Yuan , Haolun Wu , Jiayao Gu , Christopher Pal , Xue Liu

Benchmark Design in Black-Box Optimization (BBO) is a fundamental yet open-ended topic. Early BBO benchmarks are predominantly human-crafted, introducing expert bias and constraining diversity. Automating this design process can relieve the…

Neural and Evolutionary Computing · Computer Science 2026-02-03 Chen Wang , Sijie Ma , Zeyuan Ma , Yue-Jiao Gong

Many challenges in science and engineering, such as drug discovery and communication network design, involve optimizing complex and expensive black-box functions across vast search spaces. Thus, it is essential to leverage existing data to…

Machine Learning · Computer Science 2024-12-04 Juncheng Dong , Zihao Wu , Hamid Jafarkhani , Ali Pezeshki , Vahid Tarokh

Offline design optimization problem arises in numerous science and engineering applications including material and chemical design, where expensive online experimentation necessitates the use of in silico surrogate functions to predict and…

Machine Learning · Computer Science 2025-03-05 Minh Hoang , Azza Fadhel , Aryan Deshwal , Janardhan Rao Doppa , Trong Nghia Hoang

Black-box optimization (BBO) addresses problems where objectives are accessible only through costly queries without gradients or explicit structure. Classical derivative-free methods -- line search, direct search, and model-based solvers…

Machine Learning · Computer Science 2025-10-01 Morteza Kimiaei , Vyacheslav Kungurtsev

Chip placement is a vital stage in modern chip design as it has a substantial impact on the subsequent processes and the overall quality of the final chip. The use of black-box optimization (BBO) for chip placement has a history of several…

Machine Learning · Computer Science 2025-10-28 Ke Xue , Ruo-Tong Chen , Rong-Xi Tan , Xi Lin , Yunqi Shi , Siyuan Xu , Mingxuan Yuan , Chao Qian

For a wide range of applications the structure of systems like Neural Networks or complex simulations, is unknown and approximation is costly or even impossible. Black-box optimization seeks to find optimal (hyper-) parameters for these…

Machine Learning · Computer Science 2023-09-06 Janina Schreiber , Damar Wicaksono , Michael Hecht

Many problems in science and engineering involve optimizing an expensive black-box function over a high-dimensional space. For such black-box optimization (BBO) problems, we typically assume a small budget for online function evaluations,…

Machine Learning · Computer Science 2023-08-22 Siddarth Krishnamoorthy , Satvik Mehul Mashkaria , Aditya Grover

The goal of offline black-box optimization (BBO) is to optimize an expensive black-box function using a fixed dataset of function evaluations. Prior works consider forward approaches that learn surrogates to the black-box function and…

Machine Learning · Computer Science 2023-08-22 Siddarth Krishnamoorthy , Satvik Mehul Mashkaria , Aditya Grover
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