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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,…

机器学习 · 计算机科学 2025-01-03 Can Sam Chen , Christopher Beckham , Zixuan Liu , Xue Liu , Christopher Pal

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we…

机器学习 · 计算机科学 2026-02-05 Sedjro Salomon Hotegni , Sebastian Peitz

Online black-box optimization (BBO) aims to optimize an objective function by iteratively querying a black-box oracle in a sample-efficient way. While prior studies focus on forward approaches such as Gaussian Processes (GPs) to learn a…

机器学习 · 计算机科学 2025-02-04 Dongxia Wu , Nikki Lijing Kuang , Ruijia Niu , Yi-An Ma , Rose Yu

Generative AI has redefined artificial intelligence, enabling the creation of innovative content and customized solutions that drive business practices into a new era of efficiency and creativity. In this paper, we focus on diffusion…

机器学习 · 计算机科学 2024-03-21 Zihao Li , Hui Yuan , Kaixuan Huang , Chengzhuo Ni , Yinyu Ye , Minshuo Chen , Mengdi Wang

Two-stage stochastic optimization is a framework for modeling uncertainty, where we have a probability distribution over possible realizations of the data, called scenarios, and decisions are taken in two stages: we make first-stage…

数据结构与算法 · 计算机科学 2023-10-25 Andre Linhares , Chaitanya Swamy

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…

机器学习 · 计算机科学 2025-12-19 Yashas Annadani , Syrine Belakaria , Stefano Ermon , Stefan Bauer , Barbara E Engelhardt

Semi-supervised anomaly detection is a common problem, as often the datasets containing anomalies are partially labeled. We propose a canonical framework: Semi-supervised Pseudo-labeler Anomaly Detection with Ensembling (SPADE) that isn't…

机器学习 · 计算机科学 2022-12-02 Jinsung Yoon , Kihyuk Sohn , Chun-Liang Li , Sercan O. Arik , Tomas Pfister

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…

机器学习 · 计算机科学 2025-03-05 Minh Hoang , Azza Fadhel , Aryan Deshwal , Janardhan Rao Doppa , Trong Nghia Hoang

Diffusion models have achieved remarkable success in generative tasks but suffer from high computational costs due to their iterative sampling process and quadratic attention costs. Existing training-free acceleration strategies that reduce…

机器学习 · 计算机科学 2025-07-24 Ting Jiang , Yixiao Wang , Hancheng Ye , Zishan Shao , Jingwei Sun , Jingyang Zhang , Zekai Chen , Jianyi Zhang , Yiran Chen , Hai Li

Diffusion models have significantly advanced the state of the art in image, audio, and video generation tasks. However, their applications in practical scenarios are hindered by slow inference speed. Drawing inspiration from the…

计算机视觉与模式识别 · 计算机科学 2024-07-23 Chen Xu , Tianhui Song , Weixin Feng , Xubin Li , Tiezheng Ge , Bo Zheng , Limin Wang

Various bias-correction methods such as EXTRA, gradient tracking methods, and exact diffusion have been proposed recently to solve distributed {\em deterministic} optimization problems. These methods employ constant step-sizes and converge…

机器学习 · 计算机科学 2023-07-19 Kun Yuan , Sulaiman A. Alghunaim , Bicheng Ying , Ali H. Sayed

Optimizing high-dimensional black-box functions under black-box constraints is a pervasive task in a wide range of scientific and engineering problems. These problems are typically harder than unconstrained problems due to hard-to-find…

机器学习 · 计算机科学 2026-05-08 Kiyoung Om , Kyuil Sim , Taeyoung Yun , Hyeongyu Kang , Jinkyoo Park

We study offline model-based optimization to maximize a black-box objective function with a static dataset of designs and scores. These designs encompass a variety of domains, including materials, robots and DNA sequences. A common approach…

计算工程、金融与科学 · 计算机科学 2023-10-11 Can Chen , Christopher Beckham , Zixuan Liu , Xue Liu , Christopher Pal

Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications. While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of…

机器学习 · 计算机科学 2025-07-08 Taeyoung Yun , Kiyoung Om , Jaewoo Lee , Sujin Yun , Jinkyoo Park

Diffusion models have demonstrated great potential in generating high-quality content for images, natural language, protein domains, etc. However, how to perform user-preferred targeted generation via diffusion models with only black-box…

机器学习 · 统计学 2024-06-11 Yueming Lyu , Kim Yong Tan , Yew Soon Ong , Ivor W. Tsang

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…

机器学习 · 计算机科学 2023-08-22 Siddarth Krishnamoorthy , Satvik Mehul Mashkaria , Aditya Grover

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target…

机器学习 · 计算机科学 2025-03-07 Manh Cuong Dao , Phi Le Nguyen , Thao Nguyen Truong , Trong Nghia Hoang

The need to rapidly solve PDEs in engineering design workflows has spurred the rise of neural surrogate models. In particular, neural operator models provide a discretization-invariant surrogate by retaining the infinite-dimensional,…

机器学习 · 计算机科学 2026-02-12 Yash Patel , Ambuj Tewari

Modern generative AI models, such as diffusion and flow matching models, can sample from rich data distributions. However, many applications, especially in science and engineering, require more than drawing samples from the model…

Diffusion models have emerged as a powerful framework in generative modeling, typically relying on optimizing neural networks to estimate the score function via forward SDE simulations. In this work, we propose an alternative method that is…

数值分析 · 数学 2025-06-17 Yuehaw Khoo , Mathias Oster , Yifan Peng
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