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Analogical reasoning, the transfer of relational structures across contexts (e.g., planet is to sun as electron is to nucleus), is fundamental to scientific discovery. Yet human insight is often constrained by domain expertise and…

Machine Learning · Computer Science 2025-10-28 Hongyu Guo

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…

Machine Learning · Computer Science 2026-02-10 Haoran Liu , Zheni Zeng , Yukun Yan , Yuxuan Chen , Yunduo Xiao

Large Language Models (LLMs) represent a class of deep learning models adept at understanding natural language and generating coherent responses to various prompts or queries. These models far exceed the complexity of conventional neural…

Machine Learning · Computer Science 2024-12-05 Minghao Shao , Abdul Basit , Ramesh Karri , Muhammad Shafique

Large Language Models (LLMs) have demonstrated their remarkable capabilities in numerous fields. This survey focuses on how LLMs empower users, regardless of their technical background, to use human languages to automatically generate…

Software Engineering · Computer Science 2025-04-03 Nam Huynh , Beiyu Lin

Inspired by the exceptional general intelligence of Large Language Models (LLMs), researchers have begun to explore their application in pioneering the next generation of recommender systems - systems that are conversational, explainable,…

Information Retrieval · Computer Science 2024-08-06 Wensheng Lu , Jianxun Lian , Wei Zhang , Guanghua Li , Mingyang Zhou , Hao Liao , Xing Xie

Large language models (LLMs) enable system builders today to create competent NLP systems through prompting, where they only need to describe the task in natural language and provide a few examples. However, in other ways, LLMs are a step…

Computation and Language · Computer Science 2023-08-24 Vijay Viswanathan , Chenyang Zhao , Amanda Bertsch , Tongshuang Wu , Graham Neubig

In the field of information retrieval, Query Likelihood Models (QLMs) rank documents based on the probability of generating the query given the content of a document. Recently, advanced large language models (LLMs) have emerged as effective…

Information Retrieval · Computer Science 2023-10-23 Shengyao Zhuang , Bing Liu , Bevan Koopman , Guido Zuccon

Domain modeling, a crucial part of model-driven engineering, demands extensive domain knowledge and experience from engineers. When the system description is highly complicated, the modeling task can become particularly challenging and…

Software Engineering · Computer Science 2024-10-15 Ru Chen , Jingwei Shen , Xiao He

Large Language Models (LLMs) are capable of successfully performing many language processing tasks zero-shot (without training data). If zero-shot LLMs can also reliably classify and explain social phenomena like persuasiveness and…

Computation and Language · Computer Science 2024-02-27 Caleb Ziems , William Held , Omar Shaikh , Jiaao Chen , Zhehao Zhang , Diyi Yang

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Leveraging large language models (LLMs) for various natural language processing tasks has led to superlative claims about their performance. For the evaluation of machine translation (MT), existing research shows that LLMs are able to…

Computation and Language · Computer Science 2024-10-10 Shenbin Qian , Archchana Sindhujan , Minnie Kabra , Diptesh Kanojia , Constantin Orăsan , Tharindu Ranasinghe , Frédéric Blain

Large Language Models (LLMs) have the potential to revolutionize automated traceability by overcoming the challenges faced by previous methods and introducing new possibilities. However, the optimal utilization of LLMs for automated…

Software Engineering · Computer Science 2023-08-02 Alberto D. Rodriguez , Katherine R. Dearstyne , Jane Cleland-Huang

Algorithm design is crucial for effective problem-solving across various domains. The advent of Large Language Models (LLMs) has notably enhanced the automation and innovation within this field, offering new perspectives and promising…

Machine Learning · Computer Science 2026-01-06 Fei Liu , Yiming Yao , Ping Guo , Zhiyuan Yang , Zhe Zhao , Xi Lin , Xialiang Tong , Kun Mao , Zhichao Lu , Zhenkun Wang , Mingxuan Yuan , Qingfu Zhang

Prompting and fine-tuning have emerged as two competing paradigms for augmenting language models with new capabilities, such as the use of tools. Prompting approaches are quick to set up but rely on providing explicit demonstrations of each…

Computation and Language · Computer Science 2024-12-10 Damien de Mijolla , Wen Yang , Philippa Duckett , Christopher Frye , Mark Worrall

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 have recently reached near-parity with classical planners on well-known planning domains, yet this competence relies on world-knowledge exploitation rather than genuine symbolic reasoning. Goal recognition is a…

Artificial Intelligence · Computer Science 2026-05-18 Kin Max Piamolini Gusmão , Nathan Gavenski , Nir Oren , Felipe Meneguzzi

This paper explores the use of large language models (LLMs), here represented by GPT 3.5-Turbo to perform coding for a thematic analysis. Coding is highly labor intensive, making it infeasible for most researchers to conduct exhaustive…

Computation and Language · Computer Science 2025-04-11 Samuel Flanders , Melati Nungsari , Mark Cheong Wing Loong

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

Although natural language is the default medium for Large Language Models (LLMs), its limited expressive capacity creates a profound bottleneck for complex problem-solving. While recent advancements in AI have relied heavily on scaling,…

Artificial Intelligence · Computer Science 2026-05-13 Zhiqin Yang , Yuhan Liu , Jingwen Fu , Pei Fu , Bo Han , Masashi Sugiyama , Nanning Zheng

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Artificial Intelligence · Computer Science 2024-12-16 Nathaniel H. Park , Tiffany J. Callahan , James L. Hedrick , Tim Erdmann , Sara Capponi