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Tool learning empowers large language models (LLMs) as agents to use external tools and extend their utility. Existing methods employ one single LLM-based agent to iteratively select and execute tools, thereafter incorporating execution…
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…
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,…
Large Language Model (LLM) agents have demonstrated remarkable capabilities in organizing and executing complex tasks, and many such agents are now widely used in various application scenarios. However, developing these agents requires…
Scientific workflows in computational chemistry and materials science typically involve multiple interdependent steps, such as model preparation, system construction, simulation execution, and data analysis, that researchers have refined…
The rapid development of large language model (LLM)-based agents has unlocked new possibilities for autonomous multi-turn reasoning and tool-augmented decision-making. However, their real-world deployment is hindered by severe…
Large Language Models (LLMs) demonstrate potentials for automating scientific code generation but face challenges in reliability, error propagation in multi-agent workflows, and evaluation in domains with ill-defined success metrics. We…
With recent advances in Large Language Models (LLMs), Agentic AI has become phenomenal in real-world applications, moving toward multiple LLM-based agents to perceive, learn, reason, and act collaboratively. These LLM-based Multi-Agent…
In this paper, we present a novel framework for enhancing the capabilities of large language models (LLMs) by leveraging the power of multi-agent systems. Our framework introduces a collaborative environment where multiple intelligent agent…
Autonomous agents driven by Large Language Models (LLMs) offer enormous potential for automation. Early proof of this technology can be found in various demonstrations of agents solving complex tasks, interacting with external systems to…
Recent large language models (LLMs) have demonstrated strong capabilities in understanding and generating code, from competitive programming to repository-level software engineering. In emerging agentic systems, code is no longer only a…
Our paper introduces a generative, multiagent AI framework designed to overcome the rigidity, limited flexibility and technical barriers of current bibliometric tools. The objective is to enable researchers to perform fully dynamic,…
We introduce QiboAgent, a reference implementation designed to serve as a practitioner's guideline for developing specialized coding assistants in Quantum Computing middleware. Addressing the limitations in scientific software development…
Large Language Models (LLMs) have demonstrated effectiveness in code generation tasks. To enable LLMs to address more complex coding challenges, existing research has focused on crafting multi-agent systems with agentic workflows, where…
Simulations, although powerful in accurately replicating real-world systems, often remain inaccessible to non-technical users due to their complexity. Conversely, large language models (LLMs) provide intuitive, language-based interactions…
With the rapid advancement of Large Language Models (LLMs) and Artificial Intelligence (AI) agents, agentic workflows are showing transformative potential in education. This study introduces the Agentic Workflow for Education (AWE), a…
Despite recent advancements in Large Language Models (LLMs), complex Software Engineering (SE) tasks require more collaborative and specialized approaches. This concept paper systematically reviews the emerging paradigm of LLM-based…
LLM/VLM-based digital agents have advanced rapidly thanks to scalable sandboxes for coding, web navigation, and computer use, which provide rich interactive training grounds. In contrast, embodied agents still lack abundant, diverse, and…
Automatic question generation (AQG) for mathematics education remains an elusive goal for Intelligent Tutoring Systems and educators. While pre-trained transformer-based language models have significantly advanced natural language…
The integration of experimental technologies with large language models (LLMs) is transforming scientific research. It positions AI as a versatile research assistant rather than a mere problem-solving tool. In the field of power systems,…