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Offline model-based optimization aims to find a design that maximizes a property of interest using only an offline dataset, with applications in robot, protein, and molecule design, among others. A prevalent approach is gradient ascent,…

Computational Engineering, Finance, and Science · Computer Science 2023-10-11 Ye Yuan , Can Chen , Zixuan Liu , Willie Neiswanger , Xue Liu

In offline model-based optimization, we strive to maximize a black-box objective function by only leveraging a static dataset of designs and their scores. This problem setting arises in numerous fields including the design of materials,…

Computational Engineering, Finance, and Science · Computer Science 2023-03-07 Can Chen , Yingxue Zhang , Jie Fu , Xue Liu , Mark Coates

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

Offline black-box optimization aims to maximize a black-box function using an offline dataset of designs and their measured properties. Two main approaches have emerged: the forward approach, which learns a mapping from input to its value,…

Machine Learning · Computer Science 2025-01-03 Can Sam Chen , Christopher Beckham , Zixuan Liu , Xue Liu , Christopher Pal

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 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

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

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach…

Computational Engineering, Finance, and Science · Computer Science 2023-04-26 Can Chen , Yingxue Zhang , Xue Liu , Mark Coates

Black-box model-based optimization (MBO) problems, where the goal is to find a design input that maximizes an unknown objective function, are ubiquitous in a wide range of domains, such as the design of proteins, DNA sequences, aircraft,…

Machine Learning · Computer Science 2022-02-18 Brandon Trabucco , Xinyang Geng , Aviral Kumar , Sergey Levine

Offline multi-objective optimization aims to identify Pareto-optimal solutions given a dataset of designs and their objective values. In this work, we propose a preference-guided diffusion model that generates Pareto-optimal designs by…

Machine Learning · Computer Science 2025-12-19 Yashas Annadani , Syrine Belakaria , Stefano Ermon , Stefan Bauer , Barbara E Engelhardt

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

Training a semantic segmentation model requires a large amount of pixel-level annotation, hampering its application at scale. With computer graphics, we can generate almost unlimited training data with precise annotation. However,a deep…

Computer Vision and Pattern Recognition · Computer Science 2019-07-30 Tong Shen , Dong Gong , Wei Zhang , Chunhua Shen , Tao Mei

Recently, unsupervised person re-identification (Re-ID) has received increasing research attention due to its potential for label-free applications. A promising way to address unsupervised Re-ID is clustering-based, which generates pseudo…

Computer Vision and Pattern Recognition · Computer Science 2022-11-23 Menglin Wang , Jiachen Li , Baisheng Lai , Xiaojin Gong , Xian-Sheng Hua

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

Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically…

Machine Learning · Computer Science 2026-05-22 Yonghan Yang , Ye Yuan , Zipeng Sun , Linfeng Du , Bowei He , Haolun Wu , Can Chen , Xue Liu

Offline optimization is an important task in numerous material engineering domains where online experimentation to collect data is too expensive and needs to be replaced by an in silico maximization of a surrogate of the black-box function.…

Machine Learning · Computer Science 2025-03-07 Manh Cuong Dao , Phi Le Nguyen , Thao Nguyen Truong , Trong Nghia Hoang

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

Unsupervised domain adaptation aims to transfer knowledge from a related, label-rich source domain to an unlabeled target domain, thereby circumventing the high costs associated with manual annotation. Recently, there has been growing…

Machine Learning · Computer Science 2024-12-31 Jian Liang , Lijun Sheng , Hongmin Liu , Ran He

We consider the problem of searching an input maximizing a black-box objective function given a static dataset of input-output queries. A popular approach to solving this problem is maintaining a proxy model, e.g., a deep neural network…

Machine Learning · Computer Science 2021-10-28 Sihyun Yu , Sungsoo Ahn , Le Song , Jinwoo Shin

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
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