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Large Language Models (LLMs) have demonstrated remarkable reasoning abilities, prompting interest in their application as black-box optimizers. This paper asserts that LLMs possess the capability for zero-shot optimization across diverse…

Automation is one of the cornerstones of contemporary material discovery. Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior domain knowledge into efficient exploration of a large…

Machine Learning · Computer Science 2024-05-30 Agustinus Kristiadi , Felix Strieth-Kalthoff , Marta Skreta , Pascal Poupart , Alán Aspuru-Guzik , Geoff Pleiss

Recent advancements in Large Language Models (LLMs) have emphasized the critical role of fine-tuning (FT) techniques in adapting LLMs to specific tasks, especially when retraining from scratch is computationally infeasible. Fine-tuning…

Artificial Intelligence · Computer Science 2025-10-23 Xiao Han , Zimo Zhao , Wanyu Wang , Maolin Wang , Zitao Liu , Yi Chang , Xiangyu Zhao

Large Language Models (LLMs) show promise for equation discovery, yet their outputs are highly sensitive to prompt phrasing, a phenomenon we term instruction brittleness. Static prompts cannot adapt to the evolving state of a multi-step…

Machine Learning · Computer Science 2026-01-05 Junqi Qu , Yan Zhang , Shangqian Gao , Shibo Li

We consider the problem of minimizing a high-dimensional objective function, which may include a regularization term, using (possibly noisy) evaluations of the function. Such optimization is also called derivative-free, zeroth-order, or…

Optimization and Control · Mathematics 2023-03-20 HanQin Cai , Daniel Mckenzie , Wotao Yin , Zhenliang Zhang

Bayesian optimisation (BO) is a standard approach for sample-efficient global optimisation of expensive black-box functions, yet its scalability to high dimensions remains challenging. Here, we investigate nonlinear dimensionality reduction…

Optimization and Control · Mathematics 2025-10-20 Luo Long , Coralia Cartis , Paz Fink Shustin

Fine-tuning Large Language Models (LLMs) has become a crucial technique for adapting pre-trained models to downstream tasks. However, the enormous size of LLMs poses significant challenges in terms of computational complexity and resource…

Computation and Language · Computer Science 2024-10-28 Yifei Zhang , Hao Zhu , Aiwei Liu , Han Yu , Piotr Koniusz , Irwin King

This report examines the fine-tuning of Large Language Models (LLMs), integrating theoretical insights with practical applications. It outlines the historical evolution of LLMs from traditional Natural Language Processing (NLP) models to…

Machine Learning · Computer Science 2024-10-31 Venkatesh Balavadhani Parthasarathy , Ahtsham Zafar , Aafaq Khan , Arsalan Shahid

Fine-tuning Large Language Models (LLMs) with Low-Rank Adaptation (LoRA) offers a resource-efficient way to personalize or specialize. However, LoRA is highly sensitive to hyperparameter choices, and exhaustive hyperparameter search is…

Computation and Language · Computer Science 2026-05-29 Baek Seong-Eun , Lee Jung-Mok , Kim Sung-Bin , Tae-Hyun Oh

We study stochastic zeroth-order (ZO) optimization of smooth nonconvex objectives under heavy-tailed sample-gradient noise. This regime is motivated by empirical evidence that gradient noise in modern machine learning can violate the…

Optimization and Control · Mathematics 2026-05-19 Taha El Bakkali , El Mahdi Chayti , Qiuyi Zhang , Imane Rahali , Omar Saadi

This paper addresses the challenges of efficiently fine-tuning large language models (LLMs) by exploring data efficiency and hyperparameter optimization. We investigate the minimum data required for effective fine-tuning and propose a novel…

Computation and Language · Computer Science 2024-07-22 Michael Oliver , Guan Wang

Single-point zeroth-order optimization (SZO) is useful in solving online black-box optimization and control problems in time-varying environments, as it queries the function value only once at each time step. However, the vanilla SZO method…

Optimization and Control · Mathematics 2022-06-20 Xin Chen , Yujie Tang , Na Li

The impressive performance of large language models (LLMs) arises from their massive scale and heterogeneous module composition. However, this structural heterogeneity introduces additional optimization challenges. While adaptive optimizers…

Machine Learning · Computer Science 2026-05-08 Ziqing Wen , Zhouyang Liu , Jiahuan Wang , Ping Luo , Li Shen , Dongsheng Li , Tao Sun

The pursuit of universal black-box optimization (BBO) algorithms is a longstanding goal. However, unlike domains such as language or vision, where scaling structured data has driven generalization, progress in offline BBO remains hindered…

Machine Learning · Computer Science 2025-06-10 Rong-Xi Tan , Ming Chen , Ke Xue , Yao Wang , Yaoyuan Wang , Sheng Fu , Chao Qian

With the rapid development of natural language processing technology, large-scale language models (LLM) have achieved remarkable results in a variety of tasks. However, how to effectively train these huge models and improve their…

Artificial Intelligence · Computer Science 2024-12-09 Jiajing Chen , Bingying Liu , Xiaoxuan Liao , Jia Gao , Hongye Zheng , Yue Li

The machine learning community has witnessed impressive advancements since large language models (LLMs) first appeared. Yet, their massive memory consumption has become a significant roadblock to large-scale training. For instance, a 7B…

Machine Learning · Computer Science 2024-12-30 Rui Pan , Xiang Liu , Shizhe Diao , Renjie Pi , Jipeng Zhang , Chi Han , Tong Zhang

Low-Rank Adaptation (LoRA) has become the standard for fine-tuning large pre-trained models at reduced computational cost. However, its low-rank point-estimate updates limit expressiveness, leave a persistent gap relative to full…

Machine Learning · Computer Science 2026-05-12 Dario Coscia , Sindy Löwe , Max Welling

Determining the ideal architecture for deep learning models, such as the number of layers and neurons, is a difficult and resource-intensive process that frequently relies on human tuning or computationally costly optimization approaches.…

Artificial Intelligence · Computer Science 2025-04-22 Saad Hameed , Basheer Qolomany , Samir Brahim Belhaouari , Mohamed Abdallah , Junaid Qadir , Ala Al-Fuqaha

The use of momentum in stochastic optimization algorithms has shown empirical success across a range of machine learning tasks. Recently, a new class of stochastic momentum algorithms has emerged within the Linear Minimization Oracle (LMO)…

Optimization and Control · Mathematics 2025-12-16 Sarit Khirirat , Abdurakhmon Sadiev , Yury Demidovich , Peter Richtárik

Federated learning enables collaborative model training across numerous edge devices without requiring participants to share data; however, memory and communication constraints on these edge devices may preclude their participation in…

Machine Learning · Computer Science 2025-09-04 Gwen Legate , Irina Rish , Eugene Belilovsky