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Molecular structure elucidation involves deducing a molecule's structure from various types of spectral data, which is crucial in chemical experimental analysis. While large language models (LLMs) have shown remarkable proficiency in…

Computation and Language · Computer Science 2025-07-01 Xiang Zhuang , Bin Wu , Jiyu Cui , Kehua Feng , Xiaotong Li , Huabin Xing , Keyan Ding , Qiang Zhang , Huajun Chen

Although RLVR has become an essential component for developing advanced reasoning skills in language models, contemporary studies have documented training plateaus after thousands of optimization steps, i.e., notable decreases in…

Artificial Intelligence · Computer Science 2026-04-08 Fang Wu , Weihao Xuan , Heli Qi , Ximing Lu , Aaron Tu , Li Erran Li , Yejin Choi

Monte Carlo Tree Search (MCTS) is particularly adapted to domains where the potential actions can be represented as a tree of sequential decisions. For an effective action selection, MCTS performs many simulations to build a reliable tree…

Artificial Intelligence · Computer Science 2018-09-10 Seydou Ba , Takuya Hiraoka , Takashi Onishi , Toru Nakata , Yoshimasa Tsuruoka

Monte Carlo Tree Search (MCTS) has been proposed as a transformative approach to join-order optimization in database query processing, with recent frameworks such as AlphaJoin and HyperQO claiming to outperform traditional methods. However,…

This paper investigates the optimal signal detection problem with a particular interest in large-scale multiple-input multiple-output (MIMO) systems. The problem is NP-hard and can be solved optimally by searching the shortest path on the…

Machine Learning · Computer Science 2022-03-22 Le He , Ke He , Lisheng Fan , Xianfu Lei , Arumugam Nallanathan , George K. Karagiannidis

Chain-of-Thought (CoT) reasoning has emerged as a powerful tool for enhancing the problem-solving capabilities of large language models (LLMs). However, the theoretical foundations of learning from CoT data remain underdeveloped, and…

Artificial Intelligence · Computer Science 2025-07-29 Shai Shalev-Shwartz , Amnon Shashua

Recent deep learning methods for fMRI-based diagnosis have achieved promising accuracy by modeling functional connectivity networks. However, standard approaches often struggle with noisy interactions, and conventional post-hoc attribution…

Machine Learning · Computer Science 2026-02-25 Kunyu Zhang , Yanwu Yang , Jing Zhang , Xiangjie Shi , Shujian Yu

We propose a novel Parallel Monte Carlo tree search with Batched Simulations (PMBS) algorithm for accelerating long-horizon, episodic robotic planning tasks. Monte Carlo tree search (MCTS) is an effective heuristic search algorithm for…

Robotics · Computer Science 2022-07-15 Baichuan Huang , Abdeslam Boularias , Jingjin Yu

Red teaming is critical for uncovering vulnerabilities in Large Language Models (LLMs). While automated methods have improved scalability, existing approaches often rely on static heuristics or stochastic search, rendering them brittle…

Machine Learning · Computer Science 2026-05-22 Huilin Zhou , Jian Zhao , Yilu Zhong , Zhen Liang , Xiuyuan Chen , Yuchen Yuan , Tianle Zhang , Chi Zhang , Lan Zhang , Xuelong Li

Decision-making under uncertainty (DMU) is present in many important problems. An open challenge is DMU in non-stationary environments, where the dynamics of the environment can change over time. Reinforcement Learning (RL), a popular…

Artificial Intelligence · Computer Science 2022-03-01 Geoffrey Pettet , Ayan Mukhopadhyay , Abhishek Dubey

Large language model (LLM)-based search agents have proven promising for addressing knowledge-intensive problems by incorporating information retrieval capabilities. Existing works largely focus on optimizing the reasoning paradigms of…

Artificial Intelligence · Computer Science 2026-01-09 Tongyu Wen , Guanting Dong , Zhicheng Dou

Optimization modeling is one of the most crucial but technical parts of operations research (OR). To automate the modeling process, existing works have leveraged large language models (LLMs), prompting them to break down tasks into steps…

Artificial Intelligence · Computer Science 2025-10-28 Haoyang Liu , Jie Wang , Yuyang Cai , Xiongwei Han , Yufei Kuang , Jianye Hao

Generating rationales that justify scoring decisions has been a promising way to facilitate explainability in automated scoring systems. However, existing methods do not match the accuracy of classifier-based methods. Plus, the generated…

Computation and Language · Computer Science 2024-10-15 Jiazheng Li , Hainiu Xu , Zhaoyue Sun , Yuxiang Zhou , David West , Cesare Aloisi , Yulan He

Prompting language models (LMs) is the main interface for applying them to new tasks. However, for smaller LMs, prompting provides low accuracy compared to gradient-based finetuning. Tree Prompting is an approach to prompting which builds a…

Computation and Language · Computer Science 2023-10-24 John X. Morris , Chandan Singh , Alexander M. Rush , Jianfeng Gao , Yuntian Deng

Levin Tree Search (LTS) (Orseau et al., 2018) is a search algorithm for deterministic environments that uses a user-specified policy to guide the search. It comes with a formal guarantee on the number of search steps (node visits) for…

Artificial Intelligence · Computer Science 2025-03-12 Laurent Orseau , Marcus Hutter , Levi H. S. Lelis

Recent advancements have significantly augmented the reasoning capabilities of Large Language Models (LLMs) through various methodologies, especially chain-of-thought (CoT) reasoning. However, previous methods fail to address reasoning…

Computation and Language · Computer Science 2024-10-22 Tinghui Zhu , Kai Zhang , Jian Xie , Yu Su

Planning problems are among the most important and well-studied problems in artificial intelligence. They are most typically solved by tree search algorithms that simulate ahead into the future, evaluate future states, and back-up those…

Artificial Intelligence · Computer Science 2018-07-18 Arthur Guez , Théophane Weber , Ioannis Antonoglou , Karen Simonyan , Oriol Vinyals , Daan Wierstra , Rémi Munos , David Silver

Monte Carlo Tree Search (MCTS), most famously used in game-play artificial intelligence (e.g., the game of Go), is a well-known strategy for constructing approximate solutions to sequential decision problems. Its primary innovation is the…

Optimization and Control · Mathematics 2017-04-21 Daniel R. Jiang , Lina Al-Kanj , Warren B. Powell

Large Reasoning Models (LRMs) achieve remarkable inference-time improvements through parallel thinking. However, existing methods rely on redundant sampling of reasoning trajectories, failing to effectively explore the reasoning space to…

Artificial Intelligence · Computer Science 2026-02-05 Zicheng Xu , Xiuyi Lou , Guanchu Wang , Yu-Neng Chuang , Feng Luo , Guangyao Zheng , Alexander S. Szalay , Zirui Liu , Vladimir Braverman

Process Reward Models (PRMs) provide step-level supervision that improves the reliability of reasoning in large language models. While PRMs have been extensively studied in text-based domains, their extension to Vision Language Models…

Artificial Intelligence · Computer Science 2025-10-08 Brandon Ong , Tej Deep Pala , Vernon Toh , William Chandra Tjhi , Soujanya Poria