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Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…

Artificial Intelligence · Computer Science 2025-05-12 Lorenzo Di Fruscia , Jana Marie Weber

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

Large Language Models (LLMs) have shown remarkable performance on general Question Answering (QA), yet they often struggle in domain-specific scenarios where accurate and up-to-date information is required. Retrieval-Augmented Generation…

Computation and Language · Computer Science 2026-02-13 Haoyue Bai , Haoyu Wang , Shengyu Chen , Zhengzhang Chen , Lu-An Tang , Wei Cheng , Haifeng Chen , Yanjie Fu

Large language models and autonomous AI agents have evolved rapidly, resulting in a diverse array of evaluation benchmarks, frameworks, and collaboration protocols. Driven by the growing need for standardized evaluation and integration, we…

Artificial Intelligence · Computer Science 2026-03-10 Mohamed Amine Ferrag , Norbert Tihanyi , Merouane Debbah

For a long time, humanity has pursued artificial intelligence (AI) equivalent to or surpassing the human level, with AI agents considered a promising vehicle for this pursuit. AI agents are artificial entities that sense their environment,…

Context: Manual qualitative data analysis is time-intensive and can compromise validity and replicability, affecting analysis design, implementation, and reporting. Large Language Models (LLMs) enable human-bot collaboration in Software…

Software Engineering · Computer Science 2025-10-14 Zeeshan Rasheed , Muhammad Waseem , Aakash Ahmad , Kai-Kristian Kemell , Wang Xiaofeng , Anh Nguyen Duc , Pekka Abrahamsson

Large Language Models (LLMs) have demonstrated remarkable success in conversational systems by generating human-like responses. However, they can fall short, especially when required to account for personalization or specific knowledge. In…

Computation and Language · Computer Science 2025-11-12 Soyeong Jeong , Aparna Elangovan , Emine Yilmaz , Oleg Rokhlenko

Inspired by the insights in cognitive science with respect to human memory and reasoning mechanism, a novel evolvable LLM-based (Large Language Model) agent framework is proposed as REMEMBERER. By equipping the LLM with a long-term…

Computation and Language · Computer Science 2023-10-31 Danyang Zhang , Lu Chen , Situo Zhang , Hongshen Xu , Zihan Zhao , Kai Yu

In our study, we evaluated large language model (LLM) performance on pharmacy licensure-style question-answering tasks and developed an external knowledge integration method to improve accuracy. We benchmarked ten LLMs with varying…

While Large Language Model (LLM)-based agents can be used to create highly engaging interactive applications through prompting personality traits and contextual data, effectively assessing their personalities has proven challenging. This…

Human-Computer Interaction · Computer Science 2025-10-29 Eswari Jayakumar , Niladri Sekhar Dash , Debasmita Mukherjee

Therapeutic development is a costly and high-risk endeavor that is often plagued by high failure rates. To address this, we introduce TxGemma, a suite of efficient, generalist large language models (LLMs) capable of therapeutic property…

Artificial Intelligence · Computer Science 2025-04-09 Eric Wang , Samuel Schmidgall , Paul F. Jaeger , Fan Zhang , Rory Pilgrim , Yossi Matias , Joelle Barral , David Fleet , Shekoofeh Azizi

Recommender systems are essential components of many online platforms, yet traditional approaches still struggle with understanding complex user preferences and providing explainable recommendations. The emergence of Large Language Model…

Information Retrieval · Computer Science 2025-03-05 Qiyao Peng , Hongtao Liu , Hua Huang , Qing Yang , Minglai Shao

Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming…

Biomolecules · Quantitative Biology 2025-03-06 Jiajun Yu , Yizhen Zheng , Huan Yee Koh , Shirui Pan , Tianyue Wang , Haishuai Wang

The performance of large language models (LLMs) depends on how they are prompted, with choices spanning both the high-level prompting pattern (e.g., Zero-Shot, CoT, ReAct, ReWOO) and the specific prompt content (instructions and few-shot…

Machine Learning · Computer Science 2025-11-05 Claudio Spiess , Mandana Vaziri , Louis Mandel , Martin Hirzel

On-demand Polymer discovery is essential for various industries, ranging from biomedical to reinforcement materials. Experiments with polymers have a long trial-and-error process, leading to use of extensive resources. For these processes,…

Computation and Language · Computer Science 2026-02-12 Vani Nigam , Achuth Chandrasekhar , Amir Barati Farimani

Large language models (LLMs) serve as an active and promising field of generative artificial intelligence and have demonstrated abilities to perform complex tasks in multiple domains, including mathematical and scientific reasoning. In this…

Artificial Intelligence · Computer Science 2026-03-03 Ao Cheng , Lei Zhang , Guowei He

Retrieval-Augmented Language Models (RALMs) represent a classic paradigm where models enhance generative capabilities using external knowledge retrieved via a specialized module. Recent advancements in Agent techniques enable Large Language…

Computation and Language · Computer Science 2025-05-28 Weiqi Wu , Xin Guan , Shen Huang , Yong Jiang , Pengjun Xie , Fei Huang , Jiuxin Cao , Hai Zhao , Jingren Zhou

We show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecules. We benchmark SmileyLlama against pre-trained LLMs and…

Recent developments in large language models (LLMs) have led to significant improvements in intelligent dialogue systems'ability to handle complex inquiries. However, current LLMs still exhibit limitations in specialized domain knowledge,…

Computation and Language · Computer Science 2024-09-23 Shuting Yang , Zehui Liu , Wolfgang Mayer

Background: Conducting Multi Vocal Literature Reviews (MVLRs) is often time and effort-intensive. Researchers must review and filter a large number of unstructured sources, which frequently contain sparse information and are unlikely to be…

Software Engineering · Computer Science 2025-09-17 Santiago Matalonga , Domenico Amalfitano , Jean Carlo Rossa Hauck , Martín Solari , Guilherme H. Travassos