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This paper deals with improving querying large language models (LLMs). It is well-known that without relevant contextual information, LLMs can provide poor quality responses or tend to hallucinate. Several initiatives have proposed…

Computation and Language · Computer Science 2025-07-14 Nripesh Niketan , Hadj Batatia

Recently, program synthesis driven by large language models (LLMs) has become increasingly popular. However, program synthesis for machine learning (ML) tasks still poses significant challenges. This paper explores a novel form of program…

Software Engineering · Computer Science 2024-09-10 Jinglue Xu , Jialong Li , Zhen Liu , Nagar Anthel Venkatesh Suryanarayanan , Guoyuan Zhou , Jia Guo , Hitoshi Iba , Kenji Tei

Scaling laws have been used to describe how large language model (LLM) performance scales with model size, training data size, or amount of computational resources. Motivated by the fact that neural quantum states (NQS) has increasingly…

Machine Learning · Computer Science 2025-09-17 Oliver Knitter , Dan Zhao , Stefan Leichenauer , Shravan Veerapaneni

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

Equation discovery is aimed at directly extracting physical laws from data and has emerged as a pivotal research domain. Previous methods based on symbolic mathematics have achieved substantial advancements, but often require the design of…

Machine Learning · Computer Science 2024-07-23 Mengge Du , Yuntian Chen , Zhongzheng Wang , Longfeng Nie , Dongxiao Zhang

Recent advances in generative modeling have shown significant promise in designing novel periodic crystal structures. Existing approaches typically rely on either large language models (LLMs) or equivariant denoising models, each with…

Machine Learning · Computer Science 2025-10-28 Subhojyoti Khastagir , Kishalay Das , Pawan Goyal , Seung-Cheol Lee , Satadeep Bhattacharjee , Niloy Ganguly

Large language models (LLMs) achieve state-of-the-art accuracy on complex reasoning tasks by generating multiple chain-of-thought (CoT) traces, but using a fixed token budget per query leads to over-computation on easy inputs and…

Artificial Intelligence · Computer Science 2026-02-03 Katrina Brown , Aneesh Muppidi , Rana Shahout

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…

Materials Science · Physics 2024-07-02 Kamal Choudhary

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks,…

Accurate estimation of project costs and durations remains a pivotal challenge in software engineering, directly impacting budgeting and resource management. Traditional estimation techniques, although widely utilized, often fall short due…

Software Engineering · Computer Science 2024-09-17 Justin Carpenter , Chia-Ying Wu , Nasir U. Eisty

The rapid advancement of Large Language Models (LLMs) has introduced new possibilities and challenges in physics education, necessitating rigorous evaluation of their capabilities as both problem solvers and automated assessors. This paper…

Physics Education · Physics 2026-05-25 Jonah R. Donaldson , Aliya Navaz , Konstantinos Doran , Alysta Lim , Mario Campanelli

Autonomous tuning of particle accelerators is an active and challenging field of research with the goal of enabling novel accelerator technologies cutting-edge high-impact applications, such as physics discovery, cancer research and…

Computation and Language · Computer Science 2024-05-16 Jan Kaiser , Annika Eichler , Anne Lauscher

Due to an exponential increase in published research articles, it is impossible for individual scientists to read all publications, even within their own research field. In this work, we investigate the use of large language models (LLMs)…

While machine learning has transformed polymer design by enabling rapid property prediction and candidate generation, translating these designs into experimentally realizable materials remains a critical challenge. Traditionally, the…

Soft Condensed Matter · Physics 2025-12-08 Sakshi Agarwal , Wei Xiong , Rampi Ramprasad

Hidden Markov Models (HMMs) are foundational tools for modeling sequential data with latent Markovian structure, yet fitting them to real-world data remains computationally challenging. In this work, we show that pre-trained large language…

Machine Learning · Computer Science 2026-04-27 Yijia Dai , Zhaolin Gao , Yahya Sattar , Sarah Dean , Jennifer J. Sun

Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…

Materials Science · Physics 2026-02-27 Arif Ullah , Rajibul Islam , Ghulam Hussain , Zahir Muhammad , Xiaoguang Li , Ming Yang

Large language models (LLMs) represent a significant advancement in integrating physical robots with AI-driven systems. We showcase the capabilities of our framework within the context of the real-world household competition. This research…

Robotics · Computer Science 2025-01-29 Shady Nasrat , Myungsu Kim , Seonil Lee , Jiho Lee , Yeoncheol Jang , Seung-joon Yi

Declarative specifications have a vital role to play in developing safe and dependable software systems. Writing specifications correctly, however, remains particularly challenging. This paper presents a controlled experiment on using large…

Software Engineering · Computer Science 2025-07-22 Yang Hong , Shan Jiang , Yulei Fu , Sarfraz Khurshid

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…

Materials Science · Physics 2026-03-18 AI Scientists , Xinyi Lin , Danqing Yin , Ying Guo
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