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Molecular property optimization (MPO) problems are inherently challenging since they are formulated over discrete, unstructured spaces and the labeling process involves expensive simulations or experiments, which fundamentally limits the…

生物大分子 · 定量生物学 2024-01-04 Farshud Sorourifar , Thomas Banker , Joel A. Paulson

The Sparse Grids Matlab Kit provides a Matlab implementation of sparse grids, and can be used for approximating high-dimensional functions and, in particular, for surrogate-model-based uncertainty quantification. It is lightweight,…

数学软件 · 计算机科学 2023-10-11 Chiara Piazzola , Lorenzo Tamellini

We consider black-box optimization in which only an extremely limited number of function evaluations, on the order of around 100, are affordable and the function evaluations must be performed in even fewer batches of a limited number of…

机器学习 · 计算机科学 2021-03-19 Carlos Ansotegui , Meinolf Sellmann , Tapan Shah , Kevin Tierney

Multi-fidelity surrogate models combining dimensionality reduction and an intermediate surrogate in the reduced space allow a cost-effective emulation of simulators with functional outputs. The surrogate is an input-output mapping learned…

计算工程、金融与科学 · 计算机科学 2024-12-17 Lucas Brunel , Mathieu Balesdent , Loïc Brevault , Rodolphe Le Riche , Bruno Sudret

In the contexts of automated reasoning and formal verification, important decision problems are effectively encoded into Satisfiability Modulo Theories (SMT). In the last decade efficient SMT solvers have been developed for several theories…

人工智能 · 计算机科学 2012-02-08 Roberto Sebastiani , Silvia Tomasi

This paper addresses the problem of constrained multi-objective optimization over black-box objective functions with practitioner-specified preferences over the objectives when a large fraction of the input space is infeasible (i.e.,…

机器学习 · 计算机科学 2023-03-24 Alaleh Ahmadianshalchi , Syrine Belakaria , Janardhan Rao Doppa

Surrogate modeling has become a valuable technique for black-box optimization tasks with expensive evaluation of the objective function. In this paper, we investigate the relationship between the predictive accuracy of surrogate models and…

神经与进化计算 · 计算机科学 2022-10-04 Zbyněk Pitra , Jan Koza , Jiří Tumpach , Martin Holeňa

Industries frequently adjust their facilities network by opening new branches in promising areas and closing branches in areas where they expect low profits. In this paper, we examine a particular class of facility location problems. Our…

人工智能 · 计算机科学 2024-03-18 Saeid Amiri , Parisa Zehtabi , Danial Dervovic , Michael Cashmore

Solving optimization problems with unknown parameters often requires learning a predictive model to predict the values of the unknown parameters and then solving the problem using these values. Recent work has shown that including the…

机器学习 · 计算机科学 2020-10-23 Kai Wang , Bryan Wilder , Andrew Perrault , Milind Tambe

Surrogate-Assisted Evolutionary Algorithms (SAEAs) are widely used for expensive Black-Box Optimization. However, their reliance on rigid, manually designed components such as infill criteria and evolutionary strategies during the search…

神经与进化计算 · 计算机科学 2025-11-20 Yukun Du , Haiyue Yu , Xiaotong Xie , Yan Zheng , Lixin Zhan , Yudong Du , Chongshuang Hu , Boxuan Wang , Jiang Jiang

We propose an efficient surrogate modeling technique for uncertainty quantification. The method is based on a well-known dimension-adaptive collocation scheme. We improve the scheme by enhancing sparse polynomial surrogates with conformal…

计算工程、金融与科学 · 计算机科学 2020-05-20 Niklas Georg , Dimitrios Loukrezis , Ulrich Römer , Sebastian Schöps

Multiobjective optimization plays an increasingly important role in modern applications, where several objectives are often of equal importance. The task in multiobjective optimization and multiobjective optimal control is therefore to…

最优化与控制 · 数学 2019-06-24 Stefan Banholzer , Bennet Gebken , Michael Dellnitz , Sebastian Peitz , Stefan Volkwein

We consider Bayesian optimization of an expensive-to-evaluate black-box objective function, where we also have access to cheaper approximations of the objective. In general, such approximations arise in applications such as reinforcement…

机器学习 · 统计学 2016-11-16 Matthias Poloczek , Jialei Wang , Peter I. Frazier

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.…

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

Surrogate-assisted search-based testing (SA-SBT) aims to reduce the computational time for testing compute-intensive systems. Surrogates enhance testing techniques by improving test case generation focusing the testing budget on the most…

软件工程 · 计算机科学 2023-05-02 Shiva Nejati , Lev Sorokin , Damir Safin , Federico Formica , Mohammad Mahdi Mahboob , Claudio Menghi

One way to reduce the time of conducting optimization studies is to evaluate designs in parallel rather than just one-at-a-time. For expensive-to-evaluate black-boxes, batch versions of Bayesian optimization have been proposed. They work by…

最优化与控制 · 数学 2023-04-04 Mickael Binois , Nicholson Collier , Jonathan Ozik

This paper proposes a method for solving optimization problems in which the decision-maker cannot evaluate the objective function, but rather can only express a preference such as "this is better than that" between two candidate decision…

机器学习 · 计算机科学 2019-10-01 Alberto Bemporad , Dario Piga

Building a surrogate model of an objective function has shown to be effective to assist evolutionary algorithms (EAs) to solve real-world complex optimisation problems which involve either computationally expensive numerical simulations or…

神经与进化计算 · 计算机科学 2020-02-11 Xiaoran Ruan , Ke Li , Bilel Derbel , Arnaud Liefooghe

Constrained optimization of high-dimensional numerical problems plays an important role in many scientific and industrial applications. Function evaluations in many industrial applications are severely limited and no analytical information…

最优化与控制 · 数学 2016-01-01 Samineh Bagheri , Wolfgang Konen , Michael Emmerich , Thomas Bäck

Recent advancements in Machine Learning (ML) have substantially improved its predictive and computational abilities, offering promising opportunities for surrogate modeling in scientific applications. By accurately approximating complex…

分布式、并行与集群计算 · 计算机科学 2024-08-28 Zane Fink , Konstantinos Parasyris , Praneet Rathi , Giorgis Georgakoudis , Harshitha Menon , Peer-Timo Bremer