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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 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

In offline data-driven multi-objective optimization (MOO), optimization is performed using surrogate models trained only on an offline dataset. These surrogate models contain inherent errors and uncertainty. This epistemic uncertainty can…

Neural and Evolutionary Computing · Computer Science 2026-04-30 Huanbo Lyu , Miqing Li , Shiqiao Zhou , Daniel Herring , Jelena Ninic , Zheming Zuo , Lingfeng Wang , James Andrews , Fabian Spill , Shuo Wang

Offline optimization is an emerging problem in many experimental engineering domains including protein, drug or aircraft design, where online experimentation to collect evaluation data is too expensive or dangerous. To avoid that, one has…

Machine Learning · Computer Science 2024-05-10 Yassine Chemingui , Aryan Deshwal , Trong Nghia Hoang , Janardhan Rao Doppa

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

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

Bayesian optimization (BO) is a popular method to optimize costly black-box functions. While traditional BO optimizes each new target task from scratch, meta-learning has emerged as a way to leverage knowledge from related tasks to optimize…

Machine Learning · Computer Science 2024-07-01 Jiarong Pan , Stefan Falkner , Felix Berkenkamp , Joaquin Vanschoren

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

Bayesian optimization (BO) has become an indispensable tool for autonomous decision-making across diverse applications from autonomous vehicle control to accelerated drug and materials discovery. With the growing interest in self-driving…

Machine Learning · Computer Science 2025-08-22 Gary Tom , Stanley Lo , Samantha Corapi , Alan Aspuru-Guzik , Benjamin Sanchez-Lengeling

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 model-based optimization (MBO) refers to the task of optimizing a black-box objective function using only a fixed set of prior input-output data, without any active experimentation. Recent work has introduced quantum extremal…

Model-based optimization (MBO) is increasingly applied to design problems in science and engineering. A common scenario involves using a fixed training set to train models, with the goal of designing new samples that outperform those…

Machine Learning · Computer Science 2023-11-10 Farhan Damani , David H Brookes , Theodore Sternlieb , Cameron Webster , Stephen Malina , Rishi Jajoo , Kathy Lin , Sam Sinai

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant…

Machine Learning · Computer Science 2022-03-17 Cong Lu , Philip J. Ball , Jack Parker-Holder , Michael A. Osborne , Stephen J. Roberts

Offline reinforcement learning (RL) refers to the problem of learning policies entirely from a large batch of previously collected data. This problem setting offers the promise of utilizing such datasets to acquire policies without any…

Machine Learning · Computer Science 2020-11-24 Tianhe Yu , Garrett Thomas , Lantao Yu , Stefano Ermon , James Zou , Sergey Levine , Chelsea Finn , Tengyu Ma

Offline model-based reinforcement learning (MBRL) serves as a competitive framework that can learn well-performing policies solely from pre-collected data with the help of learned dynamics models. To fully unleash the power of offline MBRL,…

Machine Learning · Computer Science 2025-02-18 Yu-Wei Yang , Yun-Ming Chan , Wei Hung , Xi Liu , Ping-Chun Hsieh

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

The training of autonomous agents often requires expensive and unsafe trial-and-error interactions with the environment. Nowadays several data sets containing recorded experiences of intelligent agents performing various tasks, spanning…

Machine Learning · Computer Science 2020-10-06 Giorgio Angelotti , Nicolas Drougard , Caroline Ponzoni Carvalho Chanel

Model-based algorithms, which learn a dynamics model from logged experience and perform some sort of pessimistic planning under the learned model, have emerged as a promising paradigm for offline reinforcement learning (offline RL).…

Machine Learning · Computer Science 2022-01-28 Tianhe Yu , Aviral Kumar , Rafael Rafailov , Aravind Rajeswaran , Sergey Levine , Chelsea Finn

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
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