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Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

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

Query optimization is a critical task in database systems, focused on determining the most efficient way to execute a query from an enormous set of possible strategies. Traditional approaches rely on heuristic search methods and cost…

Databases · Computer Science 2025-03-11 Zhiming Yao , Haoyang Li , Jing Zhang , Cuiping Li , Hong Chen

Significantly simplifying the creation of optimization models for real-world business problems has long been a major goal in applying mathematical optimization more widely to important business and societal decisions. The recent…

Artificial Intelligence · Computer Science 2024-02-27 Segev Wasserkrug , Leonard Boussioux , Dick den Hertog , Farzaneh Mirzazadeh , Ilker Birbil , Jannis Kurtz , Donato Maragno

Autonomous tuning of particle accelerators is an active and challenging field of research with the goal of enabling novel accelerator technologies cutting-edge high-impact applications, such as physics discovery, cancer research and…

Computation and Language · Computer Science 2024-05-16 Jan Kaiser , Annika Eichler , Anne Lauscher

Large Language models (LLMs) have shown promise as generators of symbolic control policies, producing interpretable program-like representations through iterative search. However, these models are not capable of separating the functional…

Machine Learning · Computer Science 2025-10-02 Carlo Bosio , Matteo Guarrera , Alberto Sangiovanni-Vincentelli , Mark W. Mueller

Large Language Model (LLM) fine tuning is underutilized in the field of medicine. Two of the most common methods of fine tuning are Supervised Fine Tuning (SFT) and Direct Preference Optimization (DPO), but there is little guidance…

Computation and Language · Computer Science 2024-12-16 Thomas Savage , Stephen Ma , Abdessalem Boukil , Vishwesh Patel , Ekanath Rangan , Ivan Lopez , Jonathan H Chen

In recent years, large language models (LLMs) have achieved remarkable success in natural language processing (NLP). LLMs require an extreme amount of parameters to attain high performance. As models grow into the trillion-parameter range,…

Computation and Language · Computer Science 2024-09-10 Zhyar Rzgar K Rostam , Sándor Szénási , Gábor Kertész

Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the…

Biomolecules · Quantitative Biology 2024-05-14 Xianggen Liu , Yan Guo , Haoran Li , Jin Liu , Shudong Huang , Bowen Ke , Jiancheng Lv

This report examines the fine-tuning of Large Language Models (LLMs), integrating theoretical insights with practical applications. It outlines the historical evolution of LLMs from traditional Natural Language Processing (NLP) models to…

Machine Learning · Computer Science 2024-10-31 Venkatesh Balavadhani Parthasarathy , Ahtsham Zafar , Aafaq Khan , Arsalan Shahid

Optimization is ubiquitous. While derivative-based algorithms have been powerful tools for various problems, the absence of gradient imposes challenges on many real-world applications. In this work, we propose Optimization by PROmpting…

Machine Learning · Computer Science 2024-04-16 Chengrun Yang , Xuezhi Wang , Yifeng Lu , Hanxiao Liu , Quoc V. Le , Denny Zhou , Xinyun Chen

Optimization modeling via mixed-integer linear programming (MILP) is fundamental to industrial planning and scheduling, yet translating natural-language requirements into solver-executable models and maintaining them under evolving business…

Artificial Intelligence · Computer Science 2026-03-24 Yiliu He , Tianle Li , Binghao Ji , Zhiyuan Liu , Di Huang

Combinatorial optimization (CO) problems, central to decision-making scenarios like logistics and manufacturing, are traditionally solved using problem-specific algorithms requiring significant domain expertise. While large language models…

Artificial Intelligence · Computer Science 2025-09-24 Xia Jiang , Yaoxin Wu , Minshuo Li , Zhiguang Cao , Yingqian Zhang

Natural language processing (NLP) is a key technology to extract important patient information from clinical narratives to support healthcare applications. The rapid development of large language models (LLMs) has revolutionized many NLP…

Computation and Language · Computer Science 2025-09-08 Cheng Peng , Xinyu Dong , Mengxian Lyu , Daniel Paredes , Yaoyun Zhang , Yonghui Wu

Machine learning (ML) holds great promise for clinical applications but is often hindered by limited access to high-quality data due to privacy concerns, high costs, and long timelines associated with clinical trials. While large language…

Computation and Language · Computer Science 2026-03-27 Zerui Xu , Fang Wu , Yingzhou Lu , Yuanyuan Zhang , Yue Zhao

The Group Relative Policy Optimization (GRPO), a reinforcement learning method used to fine-tune large language models (LLMs), has proved its effectiveness in practical applications such as DeepSeek-R1. It raises a question whether GRPO can…

Machine Learning · Computer Science 2025-11-20 Yanchen Xu , Ziheng Jiao , Hongyuan Zhang , Xuelong Li

This study explores a novel approach to enhance the performance of Large Language Models (LLMs) through the optimization of input data within prompts. While previous research has primarily focused on refining instruction components and…

Machine Learning · Computer Science 2025-02-18 Sam Lin , Wenyue Hua , Lingyao Li , Zhenting Wang , Yongfeng Zhang

There is enormous enthusiasm and concerns in using large language models (LLMs) in healthcare, yet current assumptions are all based on general-purpose LLMs such as ChatGPT. This study develops a clinical generative LLM, GatorTronGPT, using…

Large Language Models (LLMs) have shown impressive reasoning capabilities in well-defined problems with clear solutions, such as mathematics and coding. However, they still struggle with complex real-world scenarios like business…

Computation and Language · Computer Science 2025-05-29 Xiaoqian Liu , Ke Wang , Yongbin Li , Yuchuan Wu , Wentao Ma , Aobo Kong , Fei Huang , Jianbin Jiao , Junge Zhang

Prompt optimization and fine-tuning are two major approaches to improve the performance of Large Language Models (LLMs). They enhance the capabilities of LLMs from complementary perspectives: the former through explicit natural language,…

Computation and Language · Computer Science 2026-03-03 Xiaohe Bo , Rui Li , Zexu Sun , Quanyu Dai , Zeyu Zhang , Zihang Tian , Xu Chen , Zhenhua Dong