Agentic AI for Scientific Discovery: A Survey of Progress, Challenges, and Future Directions

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 review, generate hypotheses, conduct experiments, and analyze results. This survey provides a comprehensive overview of Agentic AI for scientific discovery, categorizing existing systems and tools, and highlighting recent progress across fields such as chemistry, biology, and materials science. We discuss key evaluation metrics, implementation frameworks, and commonly used datasets to offer a detailed understanding of the current state of the field. Finally, we address critical challenges, such as literature review automation, system reliability, and ethical concerns, while outlining future research directions that emphasize human-AI collaboration and enhanced system calibration. The rapid advancements of Large Language Models (LLMs) (Touvron et al., 2023; Anil et al., 2023; Achiam et al., 2023) have opened a new era in scientific discovery, with Agentic AI systems (Kim et al., 2024; Guo et al., 2023; Wang et al., 2024; Abramovich et al., 2024) emerging as powerful tools for automating complex research workflows. Unlike traditional AI, Agentic AI systems are designed to operate with a high degree of autonomy, allowing them to independently perform tasks such as hypothesis generation, literature review, experimental design, and data analysis. These systems have the potential to significantly accelerate scientific research, reduce costs, and expand access to advanced tools across various fields, including chemistry, biology, and materials science. Recent efforts have demonstrated the potential of LLM-driven agents in supporting researchers with tasks such as literature reviews, experimentation, and report writing. Prominent frameworks, including LitSearch (Ajith et al., 2024), ResearchArena (Kang & Xiong, 2024), SciLitLLM (Li et al., 2024c), CiteME (Press et al., 2024), ResearchAgent (Baek et al., 2024) and Agent Laboratory (Schmidgall et al., 2025), have made strides in automating general research workflows, such as citation management, document discovery, and academic survey generation. However, these systems often lack the domain-specific focus and compliance-driven rigor essential for fields like biomedical domain, where the structured assessment of literature is critical for evidence synthesis.