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Large language models (LLMs) have shown remarkable performances across a wide range of tasks. However, the mechanisms by which these models encode tasks of varying complexities remain poorly understood. In this paper, we explore the…

Computation and Language · Computer Science 2025-02-06 Mingyu Jin , Qinkai Yu , Jingyuan Huang , Qingcheng Zeng , Zhenting Wang , Wenyue Hua , Haiyan Zhao , Kai Mei , Yanda Meng , Kaize Ding , Fan Yang , Mengnan Du , Yongfeng Zhang

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

Materials Science · Physics 2025-08-06 Albertus Denny Handoko , Riko I Made

As Large Language Models (LLMs) and other forms of Generative AI permeate various aspects of our lives, their application for learning and education has provided opportunities and challenges. This paper presents an investigation into the…

Computers and Society · Computer Science 2023-06-06 Daniel Leiker , Sara Finnigan , Ashley Ricker Gyllen , Mutlu Cukurova

Large Language Models (LLMs) possess general world knowledge but often struggle to generate precise predictions in structured, domain-specific contexts such as simulations. These limitations arise from their inability to ground their broad,…

Artificial Intelligence · Computer Science 2026-01-30 Guillaume Levy , Cedric Colas , Pierre-Yves Oudeyer , Thomas Carta , Clement Romac

The exponential growth of text-based data in domains such as healthcare, education, and social sciences has outpaced the capacity of traditional qualitative analysis methods, which are time-intensive and prone to subjectivity. Large…

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI's GPT-3.5/4 and the recent…

Materials Science · Physics 2025-04-22 Zongrui Pei , Junqi Yin , Jiaxin Zhang

The rapid development of artificial intelligence has led to marked progress in the field. One interesting direction for research is whether Large Language Models (LLMs) can be integrated with structured knowledge-based systems. This…

Computation and Language · Computer Science 2025-05-02 Wenli Yang , Lilian Some , Michael Bain , Byeong Kang

For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial…

Computation and Language · Computer Science 2023-10-17 Markus J. Buehler

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…

Fashion content generation is an emerging area at the intersection of artificial intelligence and creative design, with applications ranging from virtual try-on to culturally diverse design prototyping. Existing methods often struggle with…

Computation and Language · Computer Science 2025-01-28 Spencer Ramsey , Amina Grant , Jeffrey Lee

Recent advancements in large language models (LLMs) have enhanced natural-language reasoning. However, their limited parametric memory and susceptibility to hallucination present persistent challenges for tasks requiring accurate,…

Computation and Language · Computer Science 2025-06-02 Yu-Hsuan Lin , Qian-Hui Chen , Yi-Jie Cheng , Jia-Ren Zhang , Yi-Hung Liu , Liang-Yu Hsia , Yun-Nung Chen

Large language models (LLMs) have shown strong knowledge reserves and task-solving capabilities, but still face the challenge of severe hallucination, hindering their practical application. Though scientific theories and rules can…

Computation and Language · Computer Science 2026-04-09 Maotian Ma , Zheni Zeng , Zhenghao Liu , Yukun Yan

Associative learning--forming links between co-occurring items--is fundamental to human cognition, reshaping internal representations in complex ways. Testing hypotheses on how representational changes occur in biological systems is…

Machine Learning · Computer Science 2025-10-27 Camila Kolling , Vy Ai Vo , Mariya Toneva

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Artificial Intelligence · Computer Science 2025-08-08 Kartar Kumar Lohana Tharwani , Rajesh Kumar , Sumita , Numan Ahmed , Yong Tang

Large Language Models (LLMs) are known for their remarkable ability to generate synthesized 'knowledge', such as text documents, music, images, etc. However, there is a huge gap between LLM's and human capabilities for understanding…

Computation and Language · Computer Science 2024-08-14 Vladimir Cherkassky , Eng Hock Lee

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

Supply Chain Management requires addressing a variety of complex decision-making challenges, from sourcing strategies to planning and execution. Over the last few decades, advances in computation and information technologies have enabled…

Artificial Intelligence · Computer Science 2025-07-30 David Simchi-Levi , Konstantina Mellou , Ishai Menache , Jeevan Pathuri

Concept generation is a creative step in the conceptual design phase, where designers often turn to brainstorming, mindmapping, or crowdsourcing design ideas to complement their own knowledge of the domain. Recent advances in natural…

Computation and Language · Computer Science 2023-06-06 Kevin Ma , Daniele Grandi , Christopher McComb , Kosa Goucher-Lambert

Large Language Models (LLMs) have succeeded remarkably in various natural language processing (NLP) tasks, yet their reasoning capabilities remain a fundamental challenge. While LLMs exhibit impressive fluency and factual recall, their…

Computation and Language · Computer Science 2025-05-29 Avinash Patil , Aryan Jadon

Transformer neural networks show promising capabilities, in particular for uses in materials analysis, design and manufacturing, including their capacity to work effectively with both human language, symbols, code, and numerical data. Here…

Computation and Language · Computer Science 2023-11-01 Markus J. Buehler