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Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Machine Learning · Computer Science 2026-02-03 Zhuoran Li , Xu Sun , Wanyu Lin , Jiannong Cao

While explicit Chain-of-Thought (CoT) equips Large Language Models (LLMs) with strong reasoning capabilities, it requires models to verbalize every intermediate step in text tokens, constraining the model thoughts to the discrete vocabulary…

Computation and Language · Computer Science 2026-02-12 Weihao Liu , Dehai Min , Lu Cheng

We study syllogistic reasoning in LLMs from the logical and natural language perspectives. In process, we explore fundamental reasoning capabilities of the LLMs and the direction this research is moving forward. To aid in our studies, we…

Computation and Language · Computer Science 2025-12-30 Aheli Poddar , Saptarshi Sahoo , Sujata Ghosh

Large Language Models (LLMs) have shown superior capability to solve reasoning problems with programs. While being a promising direction, most of such frameworks are trained and evaluated in settings with a prior knowledge of task…

Computation and Language · Computer Science 2024-06-21 Yuan Yang , Siheng Xiong , Ali Payani , Ehsan Shareghi , Faramarz Fekri

As large language models (LLMs) move from static reasoning tasks toward dynamic environments, their success depends on the ability to navigate and respond to an environment that changes as they interact at inference time. An underexplored…

Computation and Language · Computer Science 2026-02-19 Annie Wong , Aske Plaat , Thomas Bäck , Niki van Stein , Anna V. Kononova

Large language models (LLMs) exhibiting test-time scaling behavior, such as extended reasoning traces and self-verification, have demonstrated remarkable performance on complex, long-term reasoning tasks. However, the robustness of these…

Machine Learning · Computer Science 2026-04-02 Gleb Rodionov

Inductive reasoning is an essential capability for large language models (LLMs) to achieve higher intelligence, which requires the model to generalize rules from observed facts and then apply them to unseen examples. We present MIRAGE, a…

Computation and Language · Computer Science 2025-03-03 Jiachun Li , Pengfei Cao , Zhuoran Jin , Yubo Chen , Kang Liu , Jun Zhao

Large language models excel on static benchmarks, but their ability as self-learning agents in dynamic environments remains unclear. We evaluate three prompting strategies: self-reflection, heuristic mutation, and planning across dynamic…

Artificial Intelligence · Computer Science 2025-08-12 Annie Wong , Thomas Bäck , Aske Plaat , Niki van Stein , Anna V. Kononova

Structured reasoning over natural language inputs remains a core challenge in artificial intelligence, as it requires bridging the gap between unstructured linguistic expressions and formal logical representations. In this paper, we propose…

Artificial Intelligence · Computer Science 2025-07-14 Keying Yang , Hao Wang , Kai Yang

Large Language Models (LLMs) possess substantial reasoning capabilities and are increasingly applied to optimization tasks, particularly in synergy with evolutionary computation. However, while recent surveys have explored specific aspects…

Neural and Evolutionary Computing · Computer Science 2026-01-08 Yisong Zhang , Ran Cheng , Guoxing Yi , Kay Chen Tan

As applications of large language models (LLMs) become increasingly complex, the demand for robust complex instruction following capabilities is growing accordingly. We argue that a thorough understanding of the instruction itself,…

Computation and Language · Computer Science 2026-04-21 Yuancheng Yang , Lin Yang , Xu Wang , Chao Tong , Haihua Yang

Logical reasoning is a fundamental aspect of human intelligence and a key component of tasks like problem-solving and decision-making. Recent advancements have enabled Large Language Models (LLMs) to potentially exhibit reasoning…

Computation and Language · Computer Science 2023-11-13 Jiazhan Feng , Ruochen Xu , Junheng Hao , Hiteshi Sharma , Yelong Shen , Dongyan Zhao , Weizhu Chen

Advances in Large Language Models (LLMs) have significantly improved multi-step reasoning through generating free-text rationales. However, recent studies show that LLMs tend to lose focus over the middle of long contexts. This raises…

Computation and Language · Computer Science 2025-04-15 Siyuan Wang , Enda Zhao , Zhongyu Wei , Xiang Ren

The planning ability of Large Language Models (LLMs) has garnered increasing attention in recent years due to their remarkable capacity for multi-step reasoning and their ability to generalize across a wide range of domains. While some…

Artificial Intelligence · Computer Science 2025-02-19 Mohamed Aghzal , Erion Plaku , Gregory J. Stein , Ziyu Yao

Strategic planning is critical for multi-step reasoning, yet compact Large Language Models (LLMs) often lack the capacity to formulate global strategies, leading to error propagation in long-horizon tasks. Our analysis reveals that LLMs…

Computation and Language · Computer Science 2026-04-15 Haoyu Zheng , Yun Zhu , Yuqian Yuan , Bo Yuan , Wenqiao Zhang , Siliang Tang , Jun Xiao

In the past year, Multimodal Large Language Models (MLLMs) have demonstrated remarkable performance in tasks such as visual question answering, visual understanding and reasoning. However, the extensive model size and high training and…

Computer Vision and Pattern Recognition · Computer Science 2026-01-23 Yizhang Jin , Jian Li , Yexin Liu , Tianjun Gu , Kai Wu , Zhengkai Jiang , Muyang He , Bo Zhao , Xin Tan , Zhenye Gan , Yabiao Wang , Chengjie Wang , Lizhuang Ma

Understanding how Large Language Models (LLMs) perform logical reasoning internally remains a fundamental challenge. While prior mechanistic studies focus on identifying taskspecific circuits, they leave open the question of what…

Artificial Intelligence · Computer Science 2026-01-09 Danchun Chen , Qiyao Yan , Liangming Pan

Large Language Models (LLMs) have been touted as AI models possessing advanced reasoning abilities. However, recent works have shown that LLMs often bypass true reasoning using shortcuts, sparking skepticism. To study the reasoning…

Artificial Intelligence · Computer Science 2024-10-24 Rishi Hazra , Gabriele Venturato , Pedro Zuidberg Dos Martires , Luc De Raedt

Large Language Models (LLMs) have shown remarkable capabilities in manipulating natural language across multiple applications, but their ability to handle simple reasoning tasks is often questioned. In this work, we aim to provide a…

Computation and Language · Computer Science 2025-05-05 Alessandro Raganato , Rafael Peñaloza , Marco Viviani , Gabriella Pasi

Large Language Models (LLMs) have attracted extensive attention due to their remarkable performance across various tasks. However, the substantial computational and memory requirements of LLM inference pose challenges for deployment in…

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