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We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…

Chemical Physics · Physics 2025-06-12 Paul Haubenwallner , Matthias Heller

Large language models (LLMs) are currently being used to answer medical questions across a variety of clinical domains. Recent top-performing commercial LLMs, in particular, are also capable of citing sources to support their responses. In…

Computation and Language · Computer Science 2024-02-06 Kevin Wu , Eric Wu , Ally Cassasola , Angela Zhang , Kevin Wei , Teresa Nguyen , Sith Riantawan , Patricia Shi Riantawan , Daniel E. Ho , James Zou

Large Language Models (LLMs) have drawn a lot of attention due to their strong performance on a wide range of natural language tasks, since the release of ChatGPT in November 2022. LLMs' ability of general-purpose language understanding and…

Computation and Language · Computer Science 2025-03-25 Shervin Minaee , Tomas Mikolov , Narjes Nikzad , Meysam Chenaghlu , Richard Socher , Xavier Amatriain , Jianfeng Gao

Large Language Models (LLMs) were used to assist four Commonwealth Scientific and Industrial Research Organisation (CSIRO) researchers to perform systematic literature reviews (SLR). We evaluate the performance of LLMs for SLR tasks in…

Computation and Language · Computer Science 2025-03-24 Lachlan McGinness , Peter Baumgartner

While multimodal LLMs (MLLMs) demonstrate remarkable reasoning progress, their application in specialized scientific domains like physics reveals significant gaps in current evaluation benchmarks. Specifically, existing benchmarks often…

Computation and Language · Computer Science 2025-09-22 Zhongze Luo , Zhenshuai Yin , Yongxin Guo , Zhichao Wang , Jionghao Zhu , Xiaoying Tang

Large language models (LLMs) bear promise as a fast and accurate material modeling paradigm for evaluation, analysis, and design. Their vast number of trainable parameters necessitates a wealth of data to achieve accuracy and mitigate…

Machine Learning · Computer Science 2024-07-04 Ning Liu , Siavash Jafarzadeh , Brian Y. Lattimer , Shuna Ni , Jim Lua , Yue Yu

Large language models (LLMs) have demonstrated remarkable capabilities in natural language understanding, reasoning, and problem-solving across various domains. However, their ability to perform complex, multi-step reasoning task-essential…

Large Language Models (LLMs) have demonstrated good performance in many reasoning tasks, but they still struggle with some complicated reasoning tasks including logical reasoning. One non-negligible reason for LLMs' suboptimal performance…

Computation and Language · Computer Science 2024-04-09 Yanda Li , Dixuan Wang , Jiaqing Liang , Guochao Jiang , Qianyu He , Yanghua Xiao , Deqing Yang

Large language models (LLMs) have achieved remarkable performance on diverse benchmarks, yet existing evaluation practices largely rely on coarse summary metrics that obscure underlying reasoning abilities. In this work, we propose novel…

Methodology · Statistics 2026-03-17 Jia Liu , Zhiyu Xu , Yuqi Gu

As educational systems evolve, ensuring that assessment items remain aligned with content standards is essential for maintaining fairness and instructional relevance. Traditional human alignment reviews are accurate but slow and…

Artificial Intelligence · Computer Science 2025-11-26 Farzan Karimi-Malekabadi , Pooya Razavi , Sonya Powers

This paper presents reports on a series of experiments with a novel dataset evaluating how well Large Language Models (LLMs) can mark (i.e. grade) open text responses to short answer questions, Specifically, we explore how well different…

Computation and Language · Computer Science 2024-05-07 Owen Henkel , Adam Boxer , Libby Hills , Bill Roberts

Large language models (LLMs) have achieved impressive performance across various domains. However, the substantial hardware resources required for their training present a significant barrier to efficiency and scalability. To mitigate this…

Machine Learning · Computer Science 2025-05-05 Zhiwei Hao , Jianyuan Guo , Li Shen , Yong Luo , Han Hu , Guoxia Wang , Dianhai Yu , Yonggang Wen , Dacheng Tao

With the significant expansion of the context window in Large Language Models (LLMs), these models are theoretically capable of processing millions of tokens in a single pass. However, research indicates a significant gap between this…

Computation and Language · Computer Science 2026-02-25 Nima Esmi , Maryam Nezhad-Moghaddam , Fatemeh Borhani , Asadollah Shahbahrami , Amin Daemdoost , Georgi Gaydadjiev

Large Language Models (LLMs) today are powerful problem solvers across many domains, and they continue to get stronger as they scale in model size, training set size, and training set quality, as shown by extensive research and…

Multimodal large language models (MLLMs) represent an evolutionary expansion in the capabilities of traditional large language models, enabling them to tackle challenges that surpass the scope of purely text-based applications. It leverages…

Computation and Language · Computer Science 2025-01-17 Jinlong He , Pengfei Li , Gang Liu , Genrong He , Zhaolin Chen , Shenjun Zhong

Large language models (LLMs) have achieved remarkable outcomes in complex problems, including math, coding, and analyzing large amounts of scientific reports. Yet, few works have explored the potential of LLMs in quantum computing. The most…

Quantum Physics · Physics 2026-01-28 Linus Jern , Valter Uotila , Cong Yu , Bo Zhao

Large language models (LLMs) with billions of parameters exhibit in-context learning abilities, enabling few-shot learning on tasks that the model was not specifically trained for. Traditional models achieve breakthrough performance on…

Artificial Intelligence · Computer Science 2025-11-04 Aske Plaat , Annie Wong , Suzan Verberne , Joost Broekens , Niki van Stein , Thomas Back

While Large Language Models (LLMs) can achieve human-level performance in various tasks, they continue to face challenges when it comes to effectively tackling multi-step physics reasoning tasks. To identify the shortcomings of existing…

Computation and Language · Computer Science 2024-04-16 Avinash Anand , Janak Kapuriya , Apoorv Singh , Jay Saraf , Naman Lal , Astha Verma , Rushali Gupta , Rajiv Shah

Recent studies show that the reasoning capabilities of Large Language Models (LLMs) can be improved by applying Reinforcement Learning (RL) to question-answering (QA) tasks in areas such as math and coding. With a long context length, LLMs…

Computation and Language · Computer Science 2025-10-17 Stephen Chung , Wenyu Du , Jie Fu

Efficient quantum state preparation remains a central challenge in first-principles quantum simulations of dynamics in quantum field theories, where the Hilbert space is intrinsically infinite-dimensional. Here, we introduce a large…

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