arXiv Machine Learning

Machine learning-assisted calibration of Agent-based Models: surrogate-based optimization with Genetic Algorithm and Particle Swarm Optimization

arXiv AI
Sep 23

Artificial Neural Networks as Surrogate Models in Black Box Optimization

arXiv:2609.22329v1 Announce Type: cross Abstract: Black-Box Optimization (BBO) is often applied in several engineering fields and can utilize an advancement of numerical measure- ments and simulation...

By Md Khadimul Islam Zim (Czech Academy of Sciences, Institute of Computer Science, Prague, Czech Republic), Martin Hole\v{n}a (Czech Academy of Sciences, Institute of Computer Science, Prague, Czech Republic)
arXiv Machine Learning
Sep 24

tidyHEBO: Robust General-Purpose Bayesian Optimization with Model-Consistent Warping and Pareto Search

tidyHEBO is a BoTorch-native Bayesian optimization tool that jointly applies Yeo-Johnson output warping to a Gaussian‑process surrogate, evaluates acquisition functions on the original objective scale, and conducts constrained cumulative Pareto search across multiple acquisition criteria. Using only default settings, it outperformed other methods on the Olympus benchmark and performed strongly on synthetic, Needle‑in‑a‑Haystack, and Bayesmark tasks, while adaptive batching offered a trade‑off between parallelization and optimization quality. These results position tidyHEBO as a robust, reproducible optimizer suitable for diverse practical problems, including scientific applications and hyperparameter tuning.

By L. A. Zhukov, E. V. Shaburova, D. V. Antonets
arXiv Machine Learning
Sep 17

Benchmarking Tabular Foundation Models as Surrogates in Expensive Evolutionary Optimization

The paper evaluates the Tabular Prior-data Fitted Network (TabPFN) as a surrogate model in surrogate‑assisted evolutionary algorithms (SAEAs) for expensive optimization problems. Through extensive experiments in both offline and online settings across a range of problem types—including single‑objective, multi‑objective, constrained, combinatorial, mixed‑variable, and engineering tasks—the study finds that TabPFN’s effectiveness varies strongly with the problem characteristics. The authors conclude that TabPFN should be used selectively, with customized model management and algorithm design tailored to data availability, landscape complexity, and search‑space properties.

By Lu Han, Jin Wang, Yuchen Li, Haoran Gu, Shulei Liu, Ziyang Shi, Wenao Lu, Handing Wang
arXiv AI
Jul 13

LLM-Driven Evolutionary Generation of Multi-Objective Bayesian Optimization Algorithms

arXiv:2607. 08791v1 Announce Type: cross Abstract: Designing effective multi-objective Bayesian optimization (MOBO) algorithms requires balancing many interdependent design choices whose optimal configuration is problem-dependent and typically demands deep expertise.

By Georgios Laskaris, Reuben Brasher, Niki van Stein, Elena Raponi, Thomas B\"ack, Florian Neukart
arXiv AI
Sep 10

Online Surrogate Repair: Decoupling High-Fidelity Feedback from Search Length in Closed-Loop Discovery

The paper introduces Online Surrogate Repair (OSR), a closed‑loop algorithm that decouples the frequency of high‑fidelity evaluations from the length of an agent’s search by selectively updating a surrogate model with sparse, high‑fidelity data. An acquisition rule determines which candidate designs receive expensive evaluations, and the resulting labels refine the surrogate for subsequent episodes. Experiments on synthetic environments and the MADE benchmark show that OSR can reduce regret more efficiently than fixed‑surrogate approaches, requiring fewer oracle queries than high‑fidelity feedback after every episode.

By Xiaotang Feng, Philip Torr, Bruno Andreis
arXiv Machine Learning
Aug 27

Why and When Neural Networks Improve Local Approximation in Optimization

The paper investigates why neural network surrogates sometimes improve and sometimes worsen derivative‑free optimisation performance. It identifies three key factors—role (whether the surrogate proposes candidates or replaces gradients), radius (the neighbourhood within which a local model is reliable), and room (whether the base method can still progress)—that determine when a learned local model is beneficial. Experiments on 117 benchmark instances show that providing surrogate‑approved candidates boosts success rates, while replacing gradients or ignoring the radius can reduce them.

By Chengkuo Bian, Pengcheng Xie
arXiv AI
Sep 7

La Agente \'Optima: Towards Agentic Self-Driving Laboratories

La Agente ’Optima is an agentic framework that builds and manages Bayesian optimization campaigns for self‑driving laboratories, separating large language model reasoning from campaign execution. It maintains a persistent optimization state, allowing consistent repetitive loops and auditable decisions, and only returns control to the agent when interpretation or revision is needed. In tests on digital discovery tasks and physical platforms, it corrected measurement failures, improved yields, and recommended formulation changes, outperforming human‑directed campaigns in cost and material usage.

By Marcel M\"uller, Jiaru Bai, Willi Gottstein, Abhijoy Mandal, Mohammad Nazeri, Elia Savino, Yanlin Fang, Sujoy Das, Sergio Pablo Garc\'ia Carrillo, Yeonghun Kang, Juan B. P\'erez-S\'anchez, Simone Pilon, Martin Fitzner, Timothy No\"el, Frank Gu, Varinia Bernales, Al\'an Aspuru-Guzik
arXiv AI
Aug 25

Closed-loop AI achieves certifiable engineering design

arXiv:2608.21976v1 Announce Type: new Abstract: Agentic AI has automated parts of scientific discovery, including paper generation, expert-level coding, therapeutic proposal, and autonomous experimen...

By Tianyi Yu, Chengxing Tao, Haoxuan Shen, Huiyang Li, Rugang Chen, Long Teng, Lilin Wang, Yan Li, Qingbin Chen, Chaogang Xu, Lizhong Wang
arXiv AI
Aug 3

A Multi-Agent System for Motor Design Optimization via an FEA-AI Hybrid Approach

arXiv:2606. 09037v2 Announce Type: replace Abstract: This study presents a large language model (LLM)-based multi-agent framework for interior permanent magnet synchronous motor (IPMSM) design optimization that mitigates limitations of conventional workflows: expertise-dependent problem setup and data preparation, the prohibitive computational cost of finite element analysis (FEA), and the unreliability of AI surrogates in unexplored regions.

By Jinseong Han, Sunwoong Yang, Namwoo Kang