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Related papers: Regression with Large Language Models for Material…

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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)…

Information extraction and textual comprehension from materials literature are vital for developing an exhaustive knowledge base that enables accelerated materials discovery. Language models have demonstrated their capability to answer…

Computation and Language · Computer Science 2023-08-21 Mohd Zaki , Jayadeva , Mausam , N. M. Anoop Krishnan

Artificial Intelligence (AI) is increasingly being integrated into scientific research, particularly in the social sciences, where understanding human behavior is critical. Large Language Models (LLMs) have shown promise in replicating…

Computation and Language · Computer Science 2025-06-23 Ziyan Cui , Ning Li , Huaikang Zhou

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 capabilities of large language models (LLMs) are widely regarded as relying on autoregressive models (ARMs). We challenge this notion by introducing LLaDA, a diffusion model trained from scratch under the pre-training and supervised…

Computation and Language · Computer Science 2025-10-21 Shen Nie , Fengqi Zhu , Zebin You , Xiaolu Zhang , Jingyang Ou , Jun Hu , Jun Zhou , Yankai Lin , Ji-Rong Wen , Chongxuan Li

The widespread adoption of large language models (LLMs) makes it important to recognize their strengths and limitations. We argue that in order to develop a holistic understanding of these systems we need to consider the problem that they…

Computation and Language · Computer Science 2023-09-26 R. Thomas McCoy , Shunyu Yao , Dan Friedman , Matthew Hardy , Thomas L. Griffiths

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…

Applied Physics · Physics 2025-07-22 Adrian Ehrenhofer , Thomas Wallmersperger , Gianaurelio Cuniberti

Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language…

Machine Learning · Computer Science 2024-11-05 Jinyoung Park , Minseong Bae , Dohwan Ko , Hyunwoo J. Kim

Large language models are increasingly applied to materials science, yet fundamental questions remain about their reliability and knowledge encoding. Evaluating 25 LLMs across four materials science tasks -- over 200 base and fine-tuned…

Materials Science · Physics 2026-03-03 Vineeth Venugopal , Soroush Mahjoubi , Elsa Olivetti

Large Language Models (LLMs) have shown promising results in a variety of literary tasks, often using complex memorized details of narration and fictional characters. In this work, we evaluate the ability of Llama-3 at attributing…

Computation and Language · Computer Science 2025-01-28 Gaspard Michel , Elena V. Epure , Romain Hennequin , Christophe Cerisara

Recently, the remarkable capabilities of large language models (LLMs) have been illustrated across a variety of research domains such as natural language processing, computer vision, and molecular modeling. We extend this paradigm by…

Machine Learning · Computer Science 2023-09-04 Hongshuo Huang , Rishikesh Magar , Changwen Xu , Amir Barati Farimani

Recent regulatory initiatives like the European AI Act and relevant voices in the Machine Learning (ML) community stress the need to describe datasets along several key dimensions for trustworthy AI, such as the provenance processes and…

Digital Libraries · Computer Science 2024-05-27 Joan Giner-Miguelez , Abel Gómez , Jordi Cabot

Large Language Models (LLMs) are transformer-based machine learning models that have shown remarkable performance in tasks for which they were not explicitly trained. Here, we explore the potential of LLMs to perform symbolic regression --…

Computation and Language · Computer Science 2026-04-17 Samiha Sharlin , Tyler R. Josephson

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Machine Learning · Computer Science 2024-08-20 Tianyu Zhang , Yuxiang Ren , Chengbin Hou , Hairong Lv , Xuegong Zhang

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

Scaling language models with more data, compute and parameters has driven significant progress in natural language processing. For example, thanks to scaling, GPT-3 was able to achieve strong results on in-context learning tasks. However,…

Artificially intelligent (AI) co-scientists must be able to sift through research literature cost-efficiently while applying nuanced scientific reasoning. We evaluate Small Language Models (SLMs, <= 8B parameters) for classifying medical…

Computational Engineering, Finance, and Science · Computer Science 2025-12-09 Muhammed Muaaz Dawood , Mohammad Zaid Moonsamy , Kaela Kokkas , Hairong Wang , Robert F. Breiman , Richard Klein , Emmanuel K. Sekyi , Bruce A. Bassett

This paper describes a rapid feasibility study of using GPT-4, a large language model (LLM), to (semi)automate data extraction in systematic reviews. Despite the recent surge of interest in LLMs there is still a lack of understanding of how…

Computation and Language · Computer Science 2025-02-14 Lena Schmidt , Kaitlyn Hair , Sergio Graziosi , Fiona Campbell , Claudia Kapp , Alireza Khanteymoori , Dawn Craig , Mark Engelbert , James Thomas

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

Machine Learning · Computer Science 2025-10-20 Jiaxi Zhuang , Yaorui Shi , Jue Hou , Yunong He , Mingwei Ye , Mingjun Xu , Yuming Su , Linfeng Zhang , Ying Qian , Linfeng Zhang , Guolin Ke , Hengxing Cai

Large language models (LLMs), such as GPT4 and LLaMA, are creating significant advancements in natural language processing, due to their strong text encoding/decoding ability and newly found emergent capability (e.g., reasoning). While LLMs…

Computation and Language · Computer Science 2024-11-22 Bowen Jin , Gang Liu , Chi Han , Meng Jiang , Heng Ji , Jiawei Han