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The technical foundations of recommender systems have progressed from collaborative filtering to complex neural models and, more recently, large language models. Despite these technological advances, deployed systems often underserve their…

Information Retrieval · Computer Science 2026-03-10 Kesha Ou , Chenghao Wu , Xiaolei Wang , Bowen Zheng , Wayne Xin Zhao , Weitao Li , Long Zhang , Sheng Chen , Ji-Rong Wen

The pharmaceutical industry faces unprecedented challenges in drug discovery, with traditional approaches struggling to meet modern therapeutic development demands. This paper introduces a novel AI framework, Tippy, that transforms…

Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality…

Machine Learning · Computer Science 2026-02-10 Yingming Pu , Tao Lin , Hongyu Chen

Artificial intelligence systems for scientific discovery have demonstrated remarkable potential, yet existing approaches remain largely proprietary and operate in batch-processing modes requiring hours per research cycle, precluding…

Artificial Intelligence · Computer Science 2026-01-28 Lukas Weidener , Marko Brkić , Mihailo Jovanović , Ritvik Singh , Chiara Baccin , Emre Ulgac , Alex Dobrin , Aakaash Meduri

Scientific Machine Learning (SciML) integrates data-driven inference with physical modeling to solve complex problems in science and engineering. However, the design of SciML architectures, loss formulations, and training strategies remains…

Artificial Intelligence · Computer Science 2026-02-17 Qile Jiang , George Karniadakis

Modern plant science increasingly relies on large, heterogeneous datasets, but challenges in experimental design, data preprocessing, and reproducibility hinder research throughput. Here we introduce Aleks, an AI-powered multi-agent system…

Artificial Intelligence · Computer Science 2025-08-28 Daoyuan Jin , Nick Gunner , Niko Carvajal Janke , Shivranjani Baruah , Kaitlin M. Gold , Yu Jiang

The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that…

Artificial Intelligence · Computer Science 2025-10-20 Ed Li , Junyu Ren , Xintian Pan , Cat Yan , Chuanhao Li , Dirk Bergemann , Zhuoran Yang

Scientific discovery increasingly entails long-horizon exploration of complex hypothesis spaces, yet most existing approaches emphasize final performance while offering limited insight into how scientific exploration unfolds over time,…

Scientific discovery relies on scientists generating novel hypotheses that undergo rigorous experimental validation. To augment this process, we introduce an AI co-scientist, a multi-agent system built on Gemini 2.0. The AI co-scientist is…

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature…

Computation and Language · Computer Science 2025-03-13 Mourad Gridach , Jay Nanavati , Khaldoun Zine El Abidine , Lenon Mendes , Christina Mack

The cutting edge of applying AI to science is the closed-loop automation of scientific research: robot scientists. We have previously developed two robot scientists: `Adam' (for yeast functional biology), and `Eve' (for early-stage drug…

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Self-driving labs are transforming drug discovery by enabling automated, AI-guided experimentation, but they face challenges in orchestrating complex workflows, integrating diverse instruments and AI models, and managing data efficiently.…

Software Engineering · Computer Science 2025-04-02 Yao Fehlis , Paul Mandel , Charles Crain , Betty Liu , David Fuller

Large language models (LLMs) integrated with autonomous agents hold significant potential for advancing scientific discovery through automated reasoning and task execution. However, applying LLM agents to drug discovery is still constrained…

Artificial Intelligence · Computer Science 2025-07-29 Kun Li , Zhennan Wu , Shoupeng Wang , Jia Wu , Shirui Pan , Wenbin Hu

Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm,…

Autonomous AI is no longer a hard-to-reach concept, it enables the agents to move beyond executing tasks to independently addressing complex problems, adapting to change while handling the uncertainty of the environment. However, what makes…

Neurons and Cognition · Quantitative Biology 2025-05-12 Zinan Liu , Haoran Li , Jingyi Lu , Gaoyuan Ma , Xu Hong , Giovanni Iacca , Arvind Kumar , Shaojun Tang , Lin Wang

Large language models (LLMs) have enabled agentic AI systems for scientific discovery, but most approaches remain limited to textbased reasoning without automated experimental verification. We propose MIND, an LLM-driven framework for…

Multiagent Systems · Computer Science 2026-04-16 Geonhee Ahn , Donghyun Lee , Hayoung Doo , Jonggeol Na , Hyunsoo Cho , Sookyung Kim

The paper surveys automated scientific discovery, from equation discovery and symbolic regression to autonomous discovery systems and agents. It discusses the individual approaches from a "big picture" perspective and in context, but also…

Artificial Intelligence · Computer Science 2026-05-01 Stefan Kramer , Mattia Cerrato , Jannis Brugger , Sašo Džeroski , Ross King

Artificial intelligence has demonstrated remarkable capability in predicting scientific properties, yet scientific discovery remains an inherently physical, long-horizon pursuit governed by experimental cycles. Most current computational…

Artificial Intelligence · Computer Science 2026-03-23 Xiang Zhuang , Chenyi Zhou , Kehua Feng , Zhihui Zhu , Yunfan Gao , Yijie Zhong , Yichi Zhang , Junjie Huang , Keyan Ding , Lei Bai , Haofen Wang , Qiang Zhang , Huajun Chen

The exponential growth of scientific knowledge has created significant barriers to cross-disciplinary knowledge discovery, synthesis and research collaboration. In response to this challenge, we present BioSage, a novel compound AI…

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