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Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

Computation and Language · Computer Science 2025-03-07 Jiyue Jiang , Zikang Wang , Yuheng Shan , Heyan Chai , Jiayi Li , Zixian Ma , Xinrui Zhang , Yu Li

Bayesian optimization (BO) provides a powerful framework for optimizing black-box, expensive-to-evaluate functions. It is therefore an attractive tool for engineering design problems, typically involving multiple objectives. Thanks to the…

Machine Learning · Computer Science 2024-09-06 Navid Ansari , Alireza Javanmardi , Eyke Hüllermeier , Hans-Peter Seidel , Vahid Babaei

Large language models (LLMs) can perform accurate classification with zero or few examples through in-context learning. We extend this capability to regression with uncertainty estimation using frozen LLMs (e.g., GPT-3.5, Gemini), enabling…

Chemical Physics · Physics 2025-05-16 Mayk Caldas Ramos , Shane S. Michtavy , Marc D. Porosoff , Andrew D. White

The capabilities of Large Language Models (LLMs) in code generation have been extensively studied, particularly for implementing target functionalities from natural-language descriptions. Alternatively, input-output (I/O) examples provide…

Software Engineering · Computer Science 2025-05-13 Yingjie Fu , Bozhou Li , Linyi Li , Wentao Zhang , Tao Xie

Large language models (LLMs) have recently been employed as agents to solve sequential decision-making tasks such as Bayesian optimization and multi-armed bandits (MAB). These works usually adopt an LLM for sequential action selection by…

Machine Learning · Computer Science 2025-02-04 Mingze Kong , Zhiyong Wang , Yao Shu , Zhongxiang Dai

Effectively adapting powerful pretrained foundation models to diverse tasks remains a key challenge in AI deployment. Current approaches primarily follow two paradigms:discrete optimization of text prompts through prompt engineering, or…

Computation and Language · Computer Science 2025-08-06 Xiaoming Hou , Jiquan Zhang , Zibin Lin , DaCheng Tao , Shengli Zhang

Bayesian Optimization (BO) is a key methodology for accelerating molecular discovery by estimating the mapping from molecules to their properties while seeking the optimal candidate. Typically, BO iteratively updates a probabilistic…

Machine Learning · Computer Science 2025-12-17 Qi Chen , Fabio Ramos , Alán Aspuru-Guzik , Florian Shkurti

Systematic reviews are comprehensive literature reviews that address highly focused research questions and represent the highest form of evidence in medicine. A critical step in this process is the development of complex Boolean queries to…

Information Retrieval · Computer Science 2025-06-03 Shuai Wang , Harrisen Scells , Bevan Koopman , Guido Zuccon

Optimization is ubiquitous. While derivative-based algorithms have been powerful tools for various problems, the absence of gradient imposes challenges on many real-world applications. In this work, we propose Optimization by PROmpting…

Machine Learning · Computer Science 2024-04-16 Chengrun Yang , Xuezhi Wang , Yifeng Lu , Hanxiao Liu , Quoc V. Le , Denny Zhou , Xinyun Chen

Although Large Language Models (LLMs) have made significant progress in code generation, they still struggle with code generation tasks in specific scenarios. These scenarios usually necessitate the adaptation of LLMs to fulfill specific…

Software Engineering · Computer Science 2025-10-22 Xue Jiang , Yihong Dong , Zhiyuan Fan , Zhi Jin , Wenpin Jiao , Ge Li

Controlling the length of text produced by large language models (LLMs) remains challenging: models frequently overshoot or undershoot explicit length instructions because they cannot reliably keep an internal token count. We present a…

Computation and Language · Computer Science 2025-08-20 Juncheng Xie , Hung-yi Lee

Recent advances have shown that optimizing prompts for Large Language Models (LLMs) can significantly improve task performance, yet many optimization techniques rely on heuristics or manual exploration. We present LatentPrompt, a…

Computation and Language · Computer Science 2025-08-05 Mateusz Bystroński , Grzegorz Piotrowski , Nitesh V. Chawla , Tomasz Kajdanowicz

Multimodal Large Language Models (MLLMs) are set to transform how machines process and generate human-like responses by integrating diverse modalities such as text, images, and code. Yet, effectively harnessing their capabilities hinges on…

Artificial Intelligence · Computer Science 2025-04-15 Anwesha Mohanty , Venkatesh Balavadhani Parthasarathy , Arsalan Shahid

In this reproducibility study, we revisit the LLAMBO framework of Daxberger et al. (2024), a prompting-based Bayesian optimization (BO) method that uses large language models as discriminative surrogates and acquisition optimizers via…

Computation and Language · Computer Science 2025-11-25 Adam Rychert , Gasper Spagnolo , Evgenii Posashkov

Optimizing an expensive-to-query function is a common task in science and engineering, where it is beneficial to keep the number of queries to a minimum. A popular strategy is Bayesian optimization (BO), which leverages probabilistic models…

Machine Learning · Computer Science 2019-07-05 Willie Neiswanger , Kirthevasan Kandasamy , Barnabas Poczos , Jeff Schneider , Eric Xing

Aligning AI systems to users' interests requires understanding and incorporating humans' complex values and preferences. Recently, language models (LMs) have been used to gather information about the preferences of human users. This…

Computation and Language · Computer Science 2024-03-11 Kunal Handa , Yarin Gal , Ellie Pavlick , Noah Goodman , Jacob Andreas , Alex Tamkin , Belinda Z. Li

High-quality prompts are crucial for Large Language Models (LLMs) to achieve exceptional performance. However, manually crafting effective prompts is labor-intensive and demands significant domain expertise, limiting its scalability.…

Computation and Language · Computer Science 2025-08-26 Zheng Dong , Luming Shang , Gabriela Olinto

Code generation problems differ from common natural language problems - they require matching the exact syntax of the target language, identifying happy paths and edge cases, paying attention to numerous small details in the problem spec,…

Machine Learning · Computer Science 2024-01-17 Tal Ridnik , Dedy Kredo , Itamar Friedman

With the widespread application of Large Language Models (LLMs) in the field of Natural Language Processing (NLP), enhancing their performance has become a research hotspot. This paper presents a novel multi-prompt ensemble decoding…

Computation and Language · Computer Science 2024-12-25 Jiaxin Guo , Daimeng Wei , Yuanchang Luo , Shimin Tao , Hengchao Shang , Zongyao Li , Shaojun Li , Jinlong Yang , Zhanglin Wu , Zhiqiang Rao , Hao Yang

We propose to use Bayesian optimization (BO) to improve the efficiency of the design selection process in clinical trials. BO is a method to optimize expensive black-box functions, by using a regression as a surrogate to guide the search.…

Methodology · Statistics 2021-05-20 Jakob Richter , Tim Friede , Jörg Rahnenführer