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Hyperparameter optimization is critical in modern machine learning, requiring expert knowledge, numerous trials, and high computational and human resources. Despite the advancements in Automated Machine Learning (AutoML), challenges in…

Machine Learning · Computer Science 2025-02-27 Siyi Liu , Chen Gao , Yong Li

Large reasoning models (LRMs) have demonstrated strong performance on complex reasoning tasks, but often suffer from overthinking, generating redundant content regardless of task difficulty. Inspired by the dual process theory in cognitive…

Artificial Intelligence · Computer Science 2025-05-26 Xiaoxue Cheng , Junyi Li , Zhenduo Zhang , Xinyu Tang , Wayne Xin Zhao , Xinyu Kong , Zhiqiang Zhang

Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similarity to the original lead compound. Despite recent advances,…

Machine Learning · Computer Science 2025-09-29 Ziqing Wang , Yibo Wen , William Pattie , Xiao Luo , Weimin Wu , Jerry Yao-Chieh Hu , Abhishek Pandey , Han Liu , Kaize Ding

Recent advances in Large Reasoning Models (LRMs) have demonstrated strong performance on complex tasks through long Chain-of-Thought (CoT) reasoning. However, their lengthy outputs increase computational costs and may lead to overthinking,…

Artificial Intelligence · Computer Science 2026-04-16 Bin Hong , Jiayu Liu , Kai Zhang , Jianwen Sun , Mengdi Zhang , Zhenya Huang

We introduce ConfPO, a method for preference learning in Large Language Models (LLMs) that identifies and optimizes preference-critical tokens based solely on the training policy's confidence, without requiring any auxiliary models or…

Computation and Language · Computer Science 2025-06-13 Hee Suk Yoon , Eunseop Yoon , Mark Hasegawa-Johnson , Sungwoong Kim , Chang D. Yoo

Aligning large language models (LLMs) is a central objective of post-training, often achieved through reward modeling and reinforcement learning methods. Among these, direct preference optimization (DPO) has emerged as a widely adopted…

Computation and Language · Computer Science 2026-03-03 Aladin Djuhera , Farhan Ahmed , Swanand Ravindra Kadhe , Syed Zawad , Heiko Ludwig , Holger Boche

The recent success in using human preferences to align large language models (LLMs) has significantly improved their performance in various downstream tasks, such as question answering, mathematical reasoning, and code generation. However,…

Machine Learning · Computer Science 2026-05-18 Xiaoqiang Lin , Arun Verma , Zhongxiang Dai , Daniela Rus , See-Kiong Ng , Bryan Kian Hsiang Low

Momentum-Aided Prompt Optimization (MAPO) enhances the efficiency and efficacy of prompt optimization for Large Language Models (LLMs). Building on ProTeGi, MAPO uses positive natural language "gradients" and a momentum-based extension to…

Computation and Language · Computer Science 2025-06-30 Anthony Cui , Pranav Nandyalam , Andrew Rufail , Ethan Cheung , Aiden Lei , Kevin Zhu , Sean O'Brien

Prompt design is a critical factor in the effectiveness of Large Language Models (LLMs), yet remains largely heuristic, manual, and difficult to scale. This paper presents the first comprehensive evaluation of Automatic Prompt Optimization…

Machine Learning · Computer Science 2025-07-23 Jayesh Choudhari , Piyush Kumar Singh , Douglas McIlwraith , Snehal Nair

Preference optimization methods such as DPO and KTO are widely used for aligning language models, yet little is understood about what properties of preference data drive downstream reasoning gains. We ask: what aspects of a preference pair…

Computation and Language · Computer Science 2026-04-13 Chia-Hsuan Lee , Mingyang Zhou , Renkun Ni , Zelei Cheng , Sihui Dai , Supriyo Chakraborty , Shixiong Zhang , Sambit Sahu , William Campbell

Recent advances in diffusion language models (DLMs) have presented a promising alternative to traditional autoregressive large language models (LLMs). However, DLMs still lag behind LLMs in reasoning performance, especially as the number of…

Computation and Language · Computer Science 2025-10-27 Chenglong Wang , Yang Gan , Hang Zhou , Chi Hu , Yongyu Mu , Kai Song , Murun Yang , Bei Li , Chunliang Zhang , Tongran Liu , Jingbo Zhu , Zhengtao Yu , Tong Xiao

Direct Preference Optimization (DPO) has emerged as a simple and effective approach for aligning large language models (LLMs) with human preferences, bypassing the need for a learned reward model. Despite its growing adoption, a fundamental…

Machine Learning · Computer Science 2025-11-10 Yu Pan , Zhongze Cai , Guanting Chen , Huaiyang Zhong , Chonghuan Wang

Effective training of language models (LMs) for mathematical reasoning tasks demands high-quality supervised fine-tuning data. Besides obtaining annotations from human experts, a common alternative is sampling from larger and more powerful…

Computation and Language · Computer Science 2024-07-26 Tianduo Wang , Shichen Li , Wei Lu

In recent years, Large Language Models (LLMs) have demonstrated remarkable capabilities across diverse NLP tasks. Extensive research has explored how to enhance the logical reasoning abilities such as Chain-of-Thought, Chain-of-Thought with…

Computation and Language · Computer Science 2025-12-29 Tongxuan Liu , Xingyu Wang , Weizhe Huang , Wenjiang Xu , Yuting Zeng , Lei Jiang , Hailong Yang , Jing Li

Direct Preference Optimization (DPO) has gained significant attention for its simplicity and computational efficiency in aligning large language models (LLMs). Recent advancements have extended DPO to multimodal scenarios, achieving strong…

Computation and Language · Computer Science 2025-05-27 Yeyuan Wang , Dehong Gao , Rujiao Long , Lei Yi , Linbo Jin , Libin Yang , Xiaoyan Cai

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into…

Logical reasoning is a key task for artificial intelligence due to it's role in major downstream tasks such as Question Answering, Summarization. Recent methods in improving the reasoning ability of LLMs fall short in correctly converting a…

Machine Learning · Computer Science 2025-06-24 Koushik Viswanadha , Deepanway Ghosal , Somak Aditya

Large language models (LLMs) have revolutionized natural language processing by solving a wide range of tasks simply guided by a prompt. Yet their performance is highly sensitive to prompt formulation. While automatic prompt optimization…

Computation and Language · Computer Science 2025-06-18 Tom Zehle , Moritz Schlager , Timo Heiß , Matthias Feurer

Large Language Models (LLMs) have become pivotal in advancing natural language processing, yet their potential to perpetuate biases poses significant concerns. This paper introduces a new framework employing Direct Preference Optimization…

Computation and Language · Computer Science 2024-07-22 Ahmed Allam

Direct Preference Optimization (DPO) often struggles with long-chain mathematical reasoning. Existing approaches, such as Step-DPO, typically improve this by focusing on the first erroneous step in the reasoning chain. However, they…

Computation and Language · Computer Science 2025-02-21 Huimin Xu , Xin Mao , Feng-Lin Li , Xiaobao Wu , Wang Chen , Wei Zhang , Anh Tuan Luu
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