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Prompt engineering, particularly Chain-of-Thought (CoT) prompting, significantly enhances LLM reasoning capabilities. We introduce "Sculpting," a constrained, rule-based prompting method designed to improve upon standard CoT by reducing…

Computation and Language · Computer Science 2025-10-28 Imran Khan

Recent advancements in large language models (LLMs) underscore the need for stronger reasoning capabilities to solve complex problems effectively. While Chain-of-Thought (CoT) reasoning has been a step forward, it remains insufficient for…

Computation and Language · Computer Science 2025-07-14 Matan Vetzler , Koren Lazar , Guy Uziel , Eran Hirsch , Ateret Anaby-Tavor , Leshem Choshen

Molecular property optimization is central to drug discovery, yet many deep learning methods rely on black-box scoring and offer limited control over scaffold preservation, often producing unstable or biologically implausible edits. While…

Machine Learning · Computer Science 2026-04-15 Yi Xiong , Liang Xiong , Xiaohong Ji , Sen Yang , Zhifeng Gao , Huaimin Wang , Kele Xu

Tree search-based methods have made significant progress in enhancing the code generation capabilities of large language models. However, due to the difficulty in effectively evaluating intermediate algorithmic steps and the inability to…

Artificial Intelligence · Computer Science 2025-12-18 Yuanyuan Lin , Xiangyu Ouyang , Teng Zhang , Kaixin Sui

Large Language Models (LLMs) have significantly advanced tool-augmented agents, enabling autonomous reasoning via API interactions. However, executing multi-step tasks within massive tool libraries remains challenging due to two critical…

Artificial Intelligence · Computer Science 2026-04-15 Rongzhe Wei , Ge Shi , Min Cheng , Na Zhang , Pan Li , Sarthak Ghosh , Vaibhav Gorde , Leman Akoglu

Large language models (LLMs) can be used as accessible and intelligent chatbots by constructing natural language queries and directly inputting the prompt into the large language model. However, different prompt' constructions often lead to…

Computation and Language · Computer Science 2023-12-14 Jinta Weng , Jiarui Zhang , Yue Hu , Daidong Fa , Xiaofeng Xuand , Heyan Huang

Supervised fine-tuning (SFT) of large language models (LLMs) for specialized tasks requires high-quality datasets, but manual curation is prohibitively expensive. Synthetic data generation offers scalability, but its effectiveness relies on…

Machine Learning · Computer Science 2025-11-13 Shuzhen Bi , Chang Song , Siyu Song , Jinze Lv , Jian Chen , Xinyun Wang , Aimin Zhou , Hao Hao

Large language models (LLMs) have demonstrated unprecedented capability in reasoning with natural language. Coupled with this development is the emergence of embodied AI in robotics. Despite showing promise for verbal and written reasoning…

Robotics · Computer Science 2025-03-12 Veronica Bot , Zheyuan Xu

Large language models (LLMs) solve complex problems by generating multi-step reasoning traces. Yet these traces are typically analyzed from only one of two perspectives: the sequence of tokens across different reasoning steps in the…

Computation and Language · Computer Science 2026-03-25 Ruidi Chang , Jiawei Zhou , Hanjie Chen

Real-world decision-making tasks typically occur in complex and open environments, posing significant challenges to reinforcement learning (RL) agents' exploration efficiency and long-horizon planning capabilities. A promising approach is…

Machine Learning · Computer Science 2025-09-29 Yajie Qi , Wei Wei , Lin Li , Lijun Zhang , Zhidong Gao , Da Wang , Huizhong Song

Recent advances have witnessed the effectiveness of reinforcement learning (RL) finetuning in enhancing the reasoning capabilities of large language models (LLMs). The optimization process often requires numerous iterations to achieve…

Artificial Intelligence · Computer Science 2026-01-13 Yun Qu , Qi Wang , Yixiu Mao , Vincent Tao Hu , Björn Ommer , Xiangyang Ji

Large Language Models (LLMs) equipped with external tools have demonstrated enhanced performance on complex reasoning tasks. The widespread adoption of this tool-augmented reasoning is hindered by the scarcity of domain-specific tools. For…

Computation and Language · Computer Science 2025-10-10 Murong Yue , Zhiwei Liu , Liangwei Yang , Jianguo Zhang , Zuxin Liu , Haolin Chen , Ziyu Yao , Silvio Savarese , Caiming Xiong , Shelby Heinecke , Huan Wang

We present a new Monte Carlo Tree Search (MCTS) algorithm to solve the stochastic orienteering problem with chance constraints, i.e., a version of the problem where travel costs are random, and one is assigned a bound on the tolerable…

Robotics · Computer Science 2024-09-06 Stefano Carpin

Structured reasoning can improve the inference performance of large language models (LLMs), but it also introduces computational cost and control constraints. When additional reasoning structure helps, and when it instead reduces efficiency…

Machine Learning · Computer Science 2026-04-14 Junyu Guo , Shangding Gu , Ming Jin , Costas Spanos , Javad Lavaei

Model-based reinforcement learning (RL) methods that leverage search are responsible for many milestone breakthroughs in RL. Sequential Monte Carlo (SMC) recently emerged as an alternative to the Monte Carlo Tree Search (MCTS) algorithm…

Machine Learning · Computer Science 2026-05-22 Yaniv Oren , Joery A. de Vries , Pascal R. van der Vaart , Matthijs T. J. Spaan , Wendelin Böhmer

Mathematical optimization is fundamental to decision-making across diverse domains, from operations research to healthcare. Yet, translating real-world problems into optimization models remains a difficult task, often demanding specialized…

Machine Learning · Computer Science 2025-06-06 Nicolás Astorga , Tennison Liu , Yuanzhang Xiao , Mihaela van der Schaar

Research on LLM technologies is rapidly emerging, with most of them employ a 'fast thinking' approach to inference. Most LLMs generate the final result based solely on a single query and LLM's reasoning capabilities. However, with the…

Computation and Language · Computer Science 2025-11-14 Jianfeng Pan , Senyou Deng , Shaomang Huang

Monte Carlo Tree Search (MCTS) algorithms perform simulation-based search to improve policies online. During search, the simulation policy is adapted to explore the most promising lines of play. MCTS has been used by state-of-the-art…

Machine Learning · Computer Science 2019-04-09 Thomas Anthony , Robert Nishihara , Philipp Moritz , Tim Salimans , John Schulman

Efficient sampling from constraint manifolds, and thereby generating a diverse set of solutions for feasibility problems, is a fundamental challenge. We consider the case where a problem is factored, that is, the underlying nonlinear…

Robotics · Computer Science 2021-03-30 Joaquim Ortiz-Haro , Valentin N. Hartmann , Ozgur S. Oguz , Marc Toussaint

To lower the expertise barrier in machine learning, the AutoML community has focused on the CASH problem, which jointly automates algorithm selection and hyperparameter tuning. While traditional methods like Bayesian Optimization (BO)…

Machine Learning · Computer Science 2026-05-08 Beicheng Xu , Weitong Qian , Lingching Tung , Yupeng Lu , Bin Cui