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The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…

Machine Learning · Computer Science 2025-06-03 Srivathsan Badrinarayanan , Rishikesh Magar , Akshay Antony , Radheesh Sharma Meda , Amir Barati Farimani

Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities in processing and generating content across multiple data modalities. However, a significant drawback of MLLMs is their reliance on static training data,…

Artificial Intelligence · Computer Science 2024-09-26 Zhanpeng Chen , Chengjin Xu , Yiyan Qi , Jian Guo

Large language models (LLMs) exhibit remarkable generative capabilities but often suffer from hallucinations. Retrieval-augmented generation (RAG) offers an effective solution by incorporating external knowledge, but existing methods still…

Computation and Language · Computer Science 2024-12-17 Xiaoxi Li , Jiajie Jin , Yujia Zhou , Yongkang Wu , Zhonghua Li , Qi Ye , Zhicheng Dou

Molecule generation using generative AI is vital for drug discovery, yet class-specific datasets often contain fewer than 100 training examples. While fragment-based models handle limited data better than atom-based approaches, existing…

Artificial Intelligence · Computer Science 2025-11-27 Yuto Suzuki , Paul Awolade , Daniel V. LaBarbera , Farnoush Banaei-Kashani

Code synthesis, which requires a deep understanding of complex natural language problem descriptions, generation of code instructions for complex algorithms and data structures, and the successful execution of comprehensive unit tests,…

Computation and Language · Computer Science 2024-05-21 Md. Ashraful Islam , Mohammed Eunus Ali , Md Rizwan Parvez

Lexically constrained sentence generation allows the incorporation of prior knowledge such as lexical constraints into the output. This technique has been applied to machine translation, and dialog response generation. Previous work usually…

Computation and Language · Computer Science 2021-09-14 Xingwei He , Victor O. K. Li

The capabilities of Large Language Models (LLMs) in code generation have been extensively studied, particularly for implementing target functionalities from natural-language descriptions. Alternatively, input-output (I/O) examples provide…

Software Engineering · Computer Science 2025-05-13 Yingjie Fu , Bozhou Li , Linyi Li , Wentao Zhang , Tao Xie

Despite the great advance of Multimodal Large Language Models (MLLMs) in both instruction dataset building and benchmarking, the independence of training and evaluation makes current MLLMs hard to further improve their capability under the…

Machine Learning · Computer Science 2023-09-12 Zhiyuan Zhao , Linke Ouyang , Bin Wang , Siyuan Huang , Pan Zhang , Xiaoyi Dong , Jiaqi Wang , Conghui He

Personalized tutoring, teacher training, and education research need access to \emph{targeted} synthetic misconceptions, but privacy and IRB constraints make labelled corpora of real student errors scarce. LLMs could in principle generate…

Computation and Language · Computer Science 2026-05-29 Xinming Yang , Jun Li

Standard classification models often map inputs directly to labels without explicit reasoning, potentially limiting their performance, robustness, and interpretability. This paper introduces a novel two-stage approach to enhance text…

Computation and Language · Computer Science 2025-07-02 Mads Henrichsen , Rasmus Krebs

Large language models (LLMs) have demonstrated remarkable capabilities in code generation and structured reasoning; however, their performance often degrades on complex tasks that require consistent multi-step planning. Recent work has…

Machine Learning · Computer Science 2025-08-11 Fei Xu Yu , Gina Adam , Nathaniel D. Bastian , Tian Lan

High-performance GPU kernels are critical to modern machine learning systems, yet developing efficient implementations remains a challenging, expert-driven process due to the tight coupling between algorithmic structure, memory hierarchy…

Machine Learning · Computer Science 2026-04-03 Tara Saba , Anne Ouyang , Xujie Si , Fan Long

Examining limitations is a crucial step in the scholarly research reviewing process, revealing aspects where a study might lack decisiveness or require enhancement. This aids readers in considering broader implications for further research.…

Computation and Language · Computer Science 2024-06-17 Abdur Rahman Bin Md Faizullah , Ashok Urlana , Rahul Mishra

The prevalence of Large Language Models (LLMs) for generating multilingual text and source code has only increased the imperative for machine-generated content detectors to be accurate and efficient across domains. Current detectors,…

Computation and Language · Computer Science 2025-10-23 Shriyansh Agrawal , Aidan Lau , Sanyam Shah , Ahan M R , Kevin Zhu , Sunishchal Dev , Vasu Sharma

Multi-agent systems perform well on general reasoning tasks. However, the lack of training in specialized areas hinders their accuracy. Current training methods train a unified large language model (LLM) for all agents in the system. This…

Generative LLMs typically improve Named Entity Recognition (NER) performance through instruction tuning. They excel at generating entities by semantic pattern matching but lack an explicit, verifiable reasoning mechanism. This "cognitive…

Computation and Language · Computer Science 2025-11-18 Hui Huang , Yanping Chen , Ruizhang Huang , Chuan Lin , Yongbin Qin

Understanding the contents of multimodal documents is essential to accurately extract relevant evidence and use it for reasoning. Existing document understanding models tend to generate answers with a single word or phrase directly,…

Information Retrieval · Computer Science 2024-08-15 Jinxu Zhang

Retrieval-Augmented Generation (RAG) combines the language understanding and reasoning power of large language models (LLMs) with external retrieval to enable domain-grounded responses. Effectively adapting RAG systems to domain-specific…

Computation and Language · Computer Science 2026-04-14 Chris Xing Tian , Weihao Xie , Zhen Chen , Zhengyuan Yi , Hui Liu , Haoliang Li , Shiqi Wang , Siwei Ma

The success of large language models (LLMs) depends heavily on large-scale, high-quality instruction-following and reinforcement datasets. However, generating such data through human annotation is prohibitively time-consuming particularly…

Computation and Language · Computer Science 2026-02-02 Chenhua Shi , Gregor Macdonald , Bhavika Jalli , Wanlu Lei , John Zou , Mridul Jain , Joji Philip

Recent advances in code generation models have unlocked unprecedented opportunities for automating feature engineering, yet their adoption in real-world ML teams remains constrained by critical challenges: (i) the scarcity of datasets…

Machine Learning · Computer Science 2026-01-19 Himanshu Thakur , Anusha Kamath , Anurag Muthyala , Dhwani Sanmukhani , Smruthi Mukund , Jay Katukuri