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Workload traces are essential to understand complex computer systems' behavior and manage processing and memory resources. Since real-world traces are hard to obtain, synthetic trace generation is a promising alternative. This paper…

Software Engineering · Computer Science 2025-09-23 Donghyun Kim , Sriram Ravula , Taemin Ha , Alexandros G. Dimakis , Daehyeok Kim , Aditya Akella

The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstructured formats that are challenging for systematic…

Large Language Models (LLMs) possess strong representation and reasoning capabilities, but their application to structure-based drug design (SBDD) is limited by insufficient understanding of protein structures and unpredictable molecular…

Machine Learning · Computer Science 2026-01-27 Xuanning Hu , Anchen Li , Qianli Xing , Jinglong Ji , Hao Tuo , Bo Yang

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

Materials Science · Physics 2025-12-12 Suman Itani , Yibo Zhang , Ranjit Itani , Jiadong Zang

Large Language Models (LLMs) are becoming key components in various mobile operating systems, driving smart applications like interactive chatbots and personal assistants. While bringing enhanced intelligence to mobile ends, their…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-11-12 Genglin Wang , Liekang Zeng , Bufang Yang , Kaiwei Liu , Guoliang Xing , Chumin Sun , Li Zhou , Jie Sun , Zhenyu Yan

Synthetic data has the potential to improve the performance, training efficiency, and privacy of real training examples. Nevertheless, existing approaches for synthetic text generation are mostly heuristics and cannot generate…

Machine Learning · Computer Science 2025-06-10 Dang Nguyen , Zeman Li , Mohammadhossein Bateni , Vahab Mirrokni , Meisam Razaviyayn , Baharan Mirzasoleiman

Large language models (LLMs) with extended context windows enable tasks requiring extensive information integration but are limited by the scarcity of high-quality, diverse datasets for long-context instruction tuning. Existing data…

Computation and Language · Computer Science 2025-02-25 Jiaxi Li , Xingxing Zhang , Xun Wang , Xiaolong Huang , Li Dong , Liang Wang , Si-Qing Chen , Wei Lu , Furu Wei

Recent advancements in Large Language Models (LLMs) have significantly enhanced their ability to process long contexts, yet a notable gap remains in generating long, aligned outputs. This limitation stems from a training gap where…

Computation and Language · Computer Science 2024-11-01 Shanghaoran Quan , Tianyi Tang , Bowen Yu , An Yang , Dayiheng Liu , Bofei Gao , Jianhong Tu , Yichang Zhang , Jingren Zhou , Junyang Lin

Large Language Models (LLMs) have exhibited impressive generation capabilities, but they suffer from hallucinations when solely relying on their internal knowledge, especially when answering questions that require less commonly known…

Computation and Language · Computer Science 2023-11-01 Wenting Zhao , Ye Liu , Tong Niu , Yao Wan , Philip S. Yu , Shafiq Joty , Yingbo Zhou , Semih Yavuz

There is a growing trend of teaching large language models (LLMs) to solve mathematical problems through coding. Existing studies primarily focus on prompting powerful, closed-source models to generate seed training data followed by…

Computation and Language · Computer Science 2024-08-29 Dian Yu , Baolin Peng , Ye Tian , Linfeng Song , Haitao Mi , Dong Yu

The rapid growth of biomedical knowledge has outpaced our ability to efficiently extract insights and generate novel hypotheses. Large language models (LLMs) have emerged as a promising tool to revolutionize knowledge interaction and…

Computation and Language · Computer Science 2024-07-16 Biqing Qi , Kaiyan Zhang , Kai Tian , Haoxiang Li , Zhang-Ren Chen , Sihang Zeng , Ermo Hua , Hu Jinfang , Bowen Zhou

Pharmaceutical three-dimensional (3D) printing is an advanced fabrication technology with the potential to enable truly personalised dosage forms. Recent studies have integrated artificial intelligence (AI) to accelerate formulation and…

Artificial Intelligence · Computer Science 2026-05-19 Adeshola Okubena , Yusuf Ali Mohammed , Moe Elbadawi

The pace of evolution of Large Language Models (LLMs) necessitates new approaches for rigorous and comprehensive evaluation. Traditional human annotation is increasingly impracticable due to the complexities and costs involved in generating…

Computation and Language · Computer Science 2025-02-21 Arkil Patel , Siva Reddy , Dzmitry Bahdanau

Recently, Large Language Models (LLMs) have demonstrated great potential in natural language-driven molecule discovery. However, existing datasets and benchmarks for molecule-text alignment are predominantly built on one-to-one mappings,…

Computation and Language · Computer Science 2026-05-25 Jiatong Li , Junxian Li , Weida Wang , Yunqing Liu , Changmeng Zheng , Yatao Bian , Dongzhan Zhou , Xiao-yong Wei , Qing Li

Recent advances in large language models (LLMs) have stepped forward the development of multilingual speech and machine translation by its reduced representation errors and incorporated external knowledge. However, both translation tasks…

Computation and Language · Computer Science 2024-05-17 Yuchen Hu , Chen Chen , Chao-Han Huck Yang , Ruizhe Li , Dong Zhang , Zhehuai Chen , Eng Siong Chng

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Materials Science · Physics 2024-11-20 Siyu Liu , Tongqi Wen , A. S. L. Subrahmanyam Pattamatta , David J. Srolovitz

The field of catalysis holds paramount importance in shaping the trajectory of sustainable development, prompting intensive research efforts to leverage artificial intelligence (AI) in catalyst design. Presently, the fine-tuning of…

Machine Learning · Computer Science 2024-05-29 Ludi Wang , Xueqing Chen , Yi Du , Yuanchun Zhou , Yang Gao , Wenjuan Cui

Large Language Models (LLMs) such as GPT-4 and Llama3 have significantly impacted various fields by enabling high-quality synthetic data generation and reducing dependence on expensive human-generated datasets. Despite this, challenges…

Computation and Language · Computer Science 2025-11-18 Yue Huang , Siyuan Wu , Chujie Gao , Dongping Chen , Qihui Zhang , Yao Wan , Tianyi Zhou , Jianfeng Gao , Chaowei Xiao , Lichao Sun , Xiangliang Zhang

Many reasoning, planning, and problem-solving tasks share an intrinsic algorithmic nature: correctly simulating each step is a sufficient condition to solve them correctly. We collect pairs of naturalistic and synthetic reasoning tasks to…

Retrosynthesis planning, essential in organic synthesis and drug discovery, has greatly benefited from recent AI-driven advancements. Nevertheless, existing methods frequently face limitations in both applicability and explainability.…

Computational Engineering, Finance, and Science · Computer Science 2025-07-24 Situo Zhang , Hanqi Li , Lu Chen , Zihan Zhao , Xuanze Lin , Zichen Zhu , Bo Chen , Xin Chen , Kai Yu