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Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Computation and Language · Computer Science 2025-02-11 Shrinidhi Kumbhar , Venkatesh Mishra , Kevin Coutinho , Divij Handa , Ashif Iquebal , Chitta Baral

Large language models (LLMs) increasingly help people solve problems, from debugging code to repairing machinery. This process requires generating plausible hypotheses from partial descriptions, then updating them as more information…

Machine Learning · Computer Science 2026-05-08 Hua-Dong Xiong

We describe HypotheSAEs, a general method to hypothesize interpretable relationships between text data (e.g., headlines) and a target variable (e.g., clicks). HypotheSAEs has three steps: (1) train a sparse autoencoder on text embeddings to…

Computation and Language · Computer Science 2025-06-10 Rajiv Movva , Kenny Peng , Nikhil Garg , Jon Kleinberg , Emma Pierson

Generating novel and creative scientific hypotheses is a cornerstone in achieving Artificial General Intelligence. Large language and reasoning models have the potential to aid in the systematic creation, selection, and validation of…

Computation and Language · Computer Science 2025-04-18 Charles O'Neill , Tirthankar Ghosal , Roberta Răileanu , Mike Walmsley , Thang Bui , Kevin Schawinski , Ioana Ciucă

Abductive reasoning in knowledge graphs aims to generate plausible logical hypotheses from observed entities, with broad applications in areas such as clinical diagnosis and scientific discovery. However, due to a lack of controllability, a…

Artificial Intelligence · Computer Science 2026-05-04 Yisen Gao , Jiaxin Bai , Tianshi Zheng , Qingyun Sun , Ziwei Zhang , Xingcheng Fu , Jianxin Li , Yangqiu Song

Alignment algorithms are widely used to align large language models (LLMs) to human users based on preference annotations. Typically these (often divergent) preferences are aggregated over a diverse set of users, resulting in fine-tuned…

Computation and Language · Computer Science 2025-05-21 Cristina Garbacea , Chenhao Tan

Large language models (LLMs) are increasingly expected to go beyond simple factual queries toward Deep Research-tasks that require decomposing questions into sub-problems, coordinating multi-step reasoning, and synthesizing evidence from…

Computation and Language · Computer Science 2025-09-03 Ziyi Xia , Kun Luo , Hongjin Qian , Zheng Liu

Vision-Language Models (VLMs) have recently witnessed significant progress in visual comprehension. As the permitting length of image context grows, VLMs can now comprehend a broader range of views and spaces. Current benchmarks provide…

Computer Vision and Pattern Recognition · Computer Science 2025-03-19 Yiqi Zhu , Ziyue Wang , Can Zhang , Peng Li , Yang Liu

The reasoning abilities are one of the most enigmatic and captivating aspects of large language models (LLMs). Numerous studies are dedicated to exploring and expanding the boundaries of this reasoning capability. However, tasks that embody…

Artificial Intelligence · Computer Science 2025-02-27 Yuze Zhao , Tianyun Ji , Wenjun Feng , Zhenya Huang , Qi Liu , Zhiding Liu , Yixiao Ma , Kai Zhang , Enhong Chen

The exponential growth of scientific knowledge has made the automated generation of scientific hypotheses that combine novelty, feasibility, and research value a core challenge. Existing methods based on large language models fail to…

Artificial Intelligence · Computer Science 2025-08-05 Shiyang Duan , Yuan Tian , Qi Bing , Xiaowei Shao

Artificial Intelligence (AI), particularly Large Language Models (LLMs), is transforming scientific discovery, enabling rapid knowledge generation and hypothesis formulation. However, a critical challenge is hallucination, where LLMs…

Artificial Intelligence · Computer Science 2025-12-30 Bhanu Prakash Vangala , Sajid Mahmud , Pawan Neupane , Joel Selvaraj , Jianlin Cheng

LLMs show strong performance in code generation, but their outputs lack correctness guarantees. Sample-based uncertainty estimators address this by generating multiple candidate programs and measuring their disagreement. However, existing…

Software Engineering · Computer Science 2026-05-12 Weilin He , Arindam Sharma , Cristina David

Multi-round incomplete information tasks are crucial for evaluating the lateral thinking capabilities of large language models (LLMs). Currently, research primarily relies on multiple benchmarks and automated evaluation metrics to assess…

Computation and Language · Computer Science 2025-06-02 Wenhan Dong , Tianyi Hu , Jingyi Zheng , Zhen Sun , Yuemeng Zhao , Yule Liu , Xinlei He , Xinyi Huang

Understanding and quantifying uncertainty in large language model (LLM) outputs is critical for reliable deployment. However, traditional evaluation approaches provide limited insight into model confidence at individual token positions…

Artificial Intelligence · Computer Science 2026-03-27 Farhan Ahmed , Yuya Jeremy Ong , Chad DeLuca

We introduce DecompSR, decomposed spatial reasoning, a large benchmark dataset (over 5m datapoints) and generation framework designed to analyse compositional spatial reasoning ability. The generation of DecompSR allows users to…

Artificial Intelligence · Computer Science 2026-04-15 Lachlan McPheat , Navdeep Kaur , Robert Blackwell , Alessandra Russo , Anthony G. Cohn , Pranava Madhyastha

Large Language models have demonstrated promising performance in research ideation across scientific domains. Hypothesis development, the process of generating a highly specific declarative statement connecting a research idea with…

Artificial Intelligence · Computer Science 2025-08-25 Rosni Vasu , Chandrayee Basu , Bhavana Dalvi Mishra , Cristina Sarasua , Peter Clark , Abraham Bernstein

Real-world settings where language models (LMs) are deployed -- in domains spanning healthcare, finance, and other forms of knowledge work -- require models to grapple with incomplete information and reason under uncertainty. Yet most LM…

Artificial Intelligence · Computer Science 2026-04-24 Alana Renda , Jillian Ross , Michael Cafarella , Jacob Andreas

Ensuring the reproducibility of physics results is one of the crucial challenges in high-energy physics (HEP). In this study, we develop a proof-of-concept system that uses large language models (LLMs) to extract analysis procedures from…

Data Analysis, Statistics and Probability · Physics 2026-04-17 Masahiko Saito , Tomoe Kishimoto , Junichi Tanaka

Hallucinations in deployed language models can have real consequences for downstream decisions in domains such as healthcare, legal, and financial services. In production, detection has to run on what the deployed system can see: the query,…

Artificial Intelligence · Computer Science 2026-05-11 Javier Marín

Large Language Models (LLMs) are being increasingly deployed in real-world applications, but they remain susceptible to hallucinations, which produce fluent yet incorrect responses and lead to erroneous decision-making. Uncertainty…

Machine Learning · Computer Science 2025-12-02 Huan Ma , Jiadong Pan , Jing Liu , Yan Chen , Joey Tianyi Zhou , Guangyu Wang , Qinghua Hu , Hua Wu , Changqing Zhang , Haifeng Wang