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Tool-augmented large language model (LLM) agents promise to unify scientific reasoning with computation, yet their deployment in high-stakes domains like drug discovery is bottlenecked by two critical barriers: unconstrained tool-use…

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

Large Language Model (LLM) agents, which integrate planning, memory, reflection, and tool-use modules, have shown promise in solving complex, multi-step tasks. Yet their sophisticated architectures amplify vulnerability to cascading…

Recent advances in large language models (LLMs) transform how machine learning (ML) pipelines are developed and evaluated. LLMs enable a new type of workload, agentic pipeline search, in which autonomous or semi-autonomous agents generate,…

Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particularly large language models (LLMs), have enabled virtual…

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…

Agent-based social simulation provides a valuable methodology for predicting social information diffusion, yet existing approaches face two primary limitations. Traditional agent models often rely on rigid behavioral rules and lack semantic…

Large Language Models (LLMs) are transforming healthcare through the development of LLM-based agents that can understand, reason about, and assist with medical tasks. This survey provides a comprehensive review of LLM-based agents in…

The integration of deep learning-based glaucoma detection with large language models (LLMs) presents an automated strategy to mitigate ophthalmologist shortages and improve clinical reporting efficiency. However, applying general LLMs to…

We introduce a multicrossmodal LLM-agent framework motivated by the growing volume and diversity of materials-science data ranging from high-resolution microscopy and dynamic simulation videos to tabular experiment logs and sprawling…

Large-scale scientific datasets -- spanning health biobanks, cell atlases, Earth reanalyses, and more -- create opportunities for exploratory discovery unconstrained by specific research questions. We term this process hypothesis hunting:…

Modern scientific discovery faces growing challenges in integrating vast and heterogeneous knowledge critical to breakthroughs in biomedicine and drug development. Traditional hypothesis-driven research, though effective, is constrained by…

Large language models (LLMs) are increasingly used as simulated participants in social science experiments, but their behavior is often unstable and highly sensitive to design choices. Prior evaluations frequently conflate base-model…

Corpus distillation for biomedical large language models (LLMs) seeks to address the pressing challenge of insufficient quantity and quality in open-source annotated scientific corpora, which remains a bottleneck for effective LLM training…

Modern engineering increasingly relies on vast datasets generated by experiments and simulations, driving a growing demand for efficient, reliable, and broadly applicable modeling strategies. There is also heightened interest in developing…

Significant scientific discoveries have driven the progress of human civilisation. The explosion of scientific literature and data has created information barriers across disciplines that have slowed the pace of scientific discovery. Large…

Large Language Models (LLMs) are transforming scientific hypothesis generation and validation by enabling information synthesis, latent relationship discovery, and reasoning augmentation. This survey provides a structured overview of…

Recent advances in large language models (LLMs) have enabled a new class of AI agents that automate multiple stages of the data science workflow by integrating planning, tool use, and multimodal reasoning across text, code, tables, and…

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

There are two main barriers to using large language models (LLMs) in clinical reasoning. Firstly, while LLMs exhibit significant promise in Natural Language Processing (NLP) tasks, their performance in complex reasoning and planning falls…