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Human guidance in reinforcement learning (RL) is often impractical for large-scale applications due to high costs and time constraints. Large Language Models (LLMs) offer a promising alternative to mitigate RL sample inefficiency and…

Machine Learning · Computer Science 2024-11-25 Maryam Shoaeinaeini , Brent Harrison

Despite demonstrating impressive capabilities, Large Language Models (LLMs) still often struggle to accurately express the factual knowledge they possess, especially in cases where the LLMs' knowledge boundaries are ambiguous. To improve…

Computation and Language · Computer Science 2025-05-26 Boyang Xue , Fei Mi , Qi Zhu , Hongru Wang , Rui Wang , Sheng Wang , Erxin Yu , Xuming Hu , Kam-Fai Wong

Large Language Models (LLMs) are transforming language sciences. However, their widespread deployment currently suffers from methodological fragmentation and a lack of systematic soundness. This study proposes two comprehensive…

Computation and Language · Computer Science 2025-12-11 Kun Sun , Rong Wang

Large Language Models (LLMs) have advanced Automated Heuristic Design (AHD) in combinatorial optimization (CO) in the past few years. However, existing discovery pipelines often require extensive manual trial-and-error or reliance on domain…

Neural and Evolutionary Computing · Computer Science 2026-02-19 Mingxin Yu , Ruixiao Yang , Chuchu Fan

Evolutionary algorithms excel in solving complex optimization problems, especially those with multiple objectives. However, their stochastic nature can sometimes hinder rapid convergence to the global optima, particularly in scenarios…

Neural and Evolutionary Computing · Computer Science 2024-05-10 Zeyi Wang , Songbai Liu , Jianyong Chen , Kay Chen Tan

Despite widespread success in language understanding and generation, large language models (LLMs) exhibit unclear and often inconsistent behavior when faced with tasks that require probabilistic reasoning. In this work, we present the first…

Computation and Language · Computer Science 2025-09-29 Mobina Pournemat , Keivan Rezaei , Gaurang Sriramanan , Arman Zarei , Jiaxiang Fu , Yang Wang , Hamid Eghbalzadeh , Soheil Feizi

Comprehensive evaluation of Large Language Models (LLMs) is an open research problem. Existing evaluations rely on deterministic point estimates generated via greedy decoding. However, we find that deterministic evaluations fail to capture…

Machine Learning · Computer Science 2025-03-04 Yan Scholten , Stephan Günnemann , Leo Schwinn

Accurately quantifying uncertainty in large language models (LLMs) is crucial for their reliable deployment, especially in high-stakes applications. Current state-of-the-art methods for measuring semantic uncertainty in LLMs rely on strict…

Machine Learning · Computer Science 2024-10-31 Yashvir S. Grewal , Edwin V. Bonilla , Thang D. Bui

Many applications of large language models (LLMs) require deductive reasoning, yet models frequently produce incorrect or redundant inference steps. We frame natural language inference as a search problem where the final answer is the valid…

Artificial Intelligence · Computer Science 2026-05-26 Andreas Opedal , Francesco Ignazio Re , Abulhair Saparov , Mrinmaya Sachan , Bernhard Schölkopf , Ryan Cotterell

Large language models (LLMs) have emerged as powerful tools for knowledge-intensive tasks across domains. In materials science, to find novel materials for various energy efficient devices for various real-world applications, requires…

Materials Science · Physics 2025-08-12 Agada Joseph Oche , Arpan Biswas

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including…

Computation and Language · Computer Science 2023-12-11 Microsoft Research AI4Science , Microsoft Azure Quantum

Large Language Models (LLMs) excel at understanding natural language but struggle with optimisation tasks involving multiple constraints and user-defined preferences, which commonly arise in domains such as robotics. We propose a hybrid…

Artificial Intelligence · Computer Science 2026-05-29 Pedro Orvalho , Marta Kwiatkowska , Guillem Alenyà , Felip Manyà

Large language models are increasingly relied upon as sources of information, but their propensity for generating false or misleading statements with high confidence poses risks for users and society. In this paper, we confront the critical…

Training AI models in cybersecurity with help of vast datasets offers significant opportunities to mimic real-world behaviors effectively. However, challenges like data drift and scarcity of labelled data lead to frequent updates of models…

Machine Learning · Computer Science 2026-02-04 Saurabh Anand , Shubham Malaviya , Manish Shukla , Sachin Lodha

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine Learning · Computer Science 2025-12-05 Hongchen Wang , Rafael Espinosa Castañeda , Jay R. Werber , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

Large Language Models (LLMs) show remarkable capabilities, yet their stochastic next-token prediction creates logical inconsistencies and reward hacking that formal symbolic systems avoid. To bridge this gap, we introduce a formal logic…

Machine Learning · Computer Science 2026-02-02 Chuxue Cao , Jinluan Yang , Haoran Li , Kunhao Pan , Zijian Zhao , Zhengyu Chen , Yuchen Tian , Lijun Wu , Conghui He , Sirui Han , Yike Guo

Trustworthiness is an essential prerequisite for the real-world application of large language models. In this paper, we focus on the trustworthiness of language models with respect to retrieval augmentation. Despite being supported with…

Computation and Language · Computer Science 2024-10-23 Zongmeng Zhang , Yufeng Shi , Jinhua Zhu , Wengang Zhou , Xiang Qi , Peng Zhang , Houqiang Li

In the wake of relentless digital transformation, data-driven solutions are emerging as powerful tools to address multifarious industrial tasks such as forecasting, anomaly detection, planning, and even complex decision-making. Although…

Artificial Intelligence · Computer Science 2023-10-18 Xu Yang , Xiao Yang , Weiqing Liu , Jinhui Li , Peng Yu , Zeqi Ye , Jiang Bian

This systematic literature review comprehensively examines the application of Large Language Models (LLMs) in forecasting and anomaly detection, highlighting the current state of research, inherent challenges, and prospective future…

Machine Learning · Computer Science 2024-02-19 Jing Su , Chufeng Jiang , Xin Jin , Yuxin Qiao , Tingsong Xiao , Hongda Ma , Rong Wei , Zhi Jing , Jiajun Xu , Junhong Lin

In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the…

Computation and Language · Computer Science 2024-10-01 Yu Zhang , Xiusi Chen , Bowen Jin , Sheng Wang , Shuiwang Ji , Wei Wang , Jiawei Han