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As ChatGPT and GPT-4 spearhead the development of Large Language Models (LLMs), more researchers are investigating their performance across various tasks. But more research needs to be done on the interpretability capabilities of LLMs, that…

Computation and Language · Computer Science 2023-10-27 Dongfang Li , Jindi Yu , Baotian Hu , Zhenran Xu , Min Zhang

No previous work has studied the performance of Large Language Models (LLMs) in the context of Traditional Chinese Medicine (TCM), an essential and distinct branch of medical knowledge with a rich history. To bridge this gap, we present a…

Computation and Language · Computer Science 2024-03-15 Li Yizhen , Huang Shaohan , Qi Jiaxing , Quan Lei , Han Dongran , Luan Zhongzhi

Efficient knowledge management plays a pivotal role in augmenting both the operational efficiency and the innovative capacity of businesses and organizations. By indexing knowledge through vectorization, a variety of knowledge retrieval…

Computation and Language · Computer Science 2024-04-23 Feihu Jiang , Chuan Qin , Kaichun Yao , Chuyu Fang , Fuzhen Zhuang , Hengshu Zhu , Hui Xiong

Reaction and retrosynthesis prediction are fundamental tasks in computational chemistry that have recently garnered attention from both the machine learning and drug discovery communities. Various deep learning approaches have been proposed…

Machine Learning · Computer Science 2023-06-29 Ziqiao Meng , Peilin Zhao , Yang Yu , Irwin King

Phenotype-driven gene prioritization is a critical process in the diagnosis of rare genetic disorders for identifying and ranking potential disease-causing genes based on observed physical traits or phenotypes. While traditional approaches…

Quantitative Methods · Quantitative Biology 2024-04-04 Junyoung Kim , Jingye Yang , Kai Wang , Chunhua Weng , Cong Liu

This research explores the integration of large language models (LLMs) into scientific data assimilation, focusing on combustion science as a case study. Leveraging foundational models integrated with Retrieval-Augmented Generation (RAG)…

Artificial Intelligence · Computer Science 2024-09-12 Vansh Sharma , Venkat Raman

Biomedical language understanding benchmarks are the driving forces for artificial intelligence applications with large language model (LLM) back-ends. However, most current benchmarks: (a) are limited to English which makes it challenging…

Computation and Language · Computer Science 2023-10-24 Wei Zhu , Xiaoling Wang , Huanran Zheng , Mosha Chen , Buzhou Tang

Recent advancements in large language models (LLMs) have demonstrated strong potential for enabling domain-specific intelligence. In this work, we present our vision for building an AI-powered chemical brain, which frames chemical…

Artificial Intelligence · Computer Science 2026-01-12 Weichen Dai , Yezeng Chen , Zijie Dai , Yubo Liu , Zhijie Huang , Yixuan Pan , Baiyang Song , Chengli Zhong , Xinhe Li , Zeyu Wang , Zhuoying Feng , Yi Zhou

Large language models (LLMs) have achieved remarkable success across a wide spectrum of tasks; however, they still face limitations in scenarios that demand long-term planning and spatial reasoning. To facilitate this line of research, in…

Computation and Language · Computer Science 2025-02-25 Mohamed Aghzal , Erion Plaku , Ziyu Yao

The paper introduces ExKG-LLM, a framework designed to automate the expansion of cognitive neuroscience knowledge graphs (CNKG) using large language models (LLMs). It addresses limitations in existing tools by enhancing accuracy,…

Artificial Intelligence · Computer Science 2025-07-09 Ali Sarabadani , Kheirolah Rahsepar Fard , Hamid Dalvand

News recommendations heavily rely on Natural Language Processing (NLP) methods to analyze, understand, and categorize content, enabling personalized suggestions based on user interests and reading behaviors. Large Language Models (LLMs)…

Information Retrieval · Computer Science 2024-10-23 Dairui Liu , Boming Yang , Honghui Du , Derek Greene , Neil Hurley , Aonghus Lawlor , Ruihai Dong , Irene Li

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

Pretrained Large Language Models (LLMs) have achieved remarkable success across diverse domains, with education and research emerging as particularly impactful areas. Among current state-of-the-art LLMs, ChatGPT and DeepSeek exhibit strong…

Artificial Intelligence · Computer Science 2025-12-10 Md Mostafizer Rahman , Ariful Islam Shiplu , Md Faizul Ibne Amin , Yutaka Watanobe , Lu Peng

In recent years, Large Language Models (LLMs) have made significant strides towards Artificial General Intelligence. However, training these models from scratch requires substantial computational resources and vast amounts of text data. In…

Computation and Language · Computer Science 2024-10-03 Wenzhen Zheng , Wenbo Pan , Xu Xu , Libo Qin , Li Yue , Ming Zhou

Chemputation is the process of programming chemical robots to do experiments using a universal symbolic language, but the literature can be error prone and hard to read due to ambiguities. Large Language Models (LLMs) have demonstrated…

Artificial Intelligence · Computer Science 2024-10-10 Sebastian Pagel , Michael Jirasek , Leroy Cronin

In recent years, large language models (LLMs) have achieved state-of-the-art results in various biological sequence analysis tasks, such as sequence classification, structure prediction, and function prediction. Similar to advancements in…

Genomics · Quantitative Biology 2025-02-19 Wang Liang

Multimodal scientific reasoning remains a significant challenge for large language models (LLMs), particularly in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, we…

Computation and Language · Computer Science 2025-12-18 Yiming Cui , Xin Yao , Yuxuan Qin , Xin Li , Shijin Wang , Guoping Hu

Scientific workflow systems are increasingly popular for expressing and executing complex data analysis pipelines over large datasets, as they offer reproducibility, dependability, and scalability of analyses by automatic parallelization on…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-07-09 Mario Sänger , Ninon De Mecquenem , Katarzyna Ewa Lewińska , Vasilis Bountris , Fabian Lehmann , Ulf Leser , Thomas Kosch

General-purpose Large Language Models (LLMs) are frequently fine-tuned through supervised fine-tuning (SFT) to enhance performance in specific domains. Better results can be achieved by distilling the chain-of-thought of a larger model at…

Machine Learning · Computer Science 2026-03-24 Andrey Goncharov , Daniil Vyazhev , Petr Sychev , Edvard Khalafyan , Alexey Zaytsev

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White