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Recent significant advances in integrating multiple Large Language Model (LLM) systems have enabled Agentic Frameworks capable of performing complex tasks autonomously, including novel scientific research. We develop and demonstrate such a…

With the growing demand for novel materials, machine learning-driven inverse design methods face significant challenges in reconciling the high-dimensional materials composition space with limited experimental data. Existing approaches…

K-12 educators are increasingly using Large Language Models (LLMs) to create instructional materials. These systems excel at producing fluent, coherent content, but often lack support for high-quality teaching. The reason is twofold: first,…

A common method to solve complex problems in software engineering, is to divide the problem into multiple sub-problems. Inspired by this, we propose a Modular Architecture for Software-engineering AI (MASAI) agents, where different…

Multimodal Retrieval-Augmented Generation (mRAG) has emerged as a promising solution to address the temporal limitations of Multimodal Large Language Models (MLLMs) in real-world scenarios like news analysis and trending topics. However,…

We propose Materealize, a multi-agent system for end-to-end inorganic materials design and synthesis that orchestrates core domain tools spanning structure generation, property prediction, synthesizability prediction, and synthesis planning…

The rise of Multi-Agent Systems (MAS) in Artificial Intelligence (AI), especially integrated with Large Language Models (LLMs), has greatly facilitated the resolution of complex tasks. However, current systems are still facing challenges of…

Molecular dynamics (MD) simulation is a powerful tool for studying biomolecular structural changes, molecular recognition, transmembrane transport, and functional mechanisms. However, its practical bottleneck lies not only in software…

The Transformer model has demonstrated success across a wide range of domains, including in Multi-Agent Reinforcement Learning (MARL) where the Multi-Agent Transformer (MAT) has emerged as a leading algorithm in the field. However, a…

Multi-agent systems (MAS) are foundational in simulating complex real-world scenarios involving autonomous, interacting entities. However, traditional MAS architectures often suffer from rigid coordination mechanisms and difficulty adapting…

Multimodal Retrieval Augmented Generation (MRAG) systems have shown promise in enhancing the generation capabilities of multimodal large language models (MLLMs). However, existing MRAG frameworks primarily adhere to rigid, single-step…

Communication delays can be catastrophic for multiagent systems. However, most existing state-of-the-art multiagent trajectory planners assume perfect communication and therefore lack a strategy to rectify this issue in real-world…

Identifying transition states (TSs) on potential energy surfaces is a central computational bottleneck in mechanistic studies of catalytic materials. A TS search is not a single calculation but a long-horizon, multi-step workflow of…

In this paper, we propose to incorporate the blackboard architecture into LLM multi-agent systems (MASs) so that (1) agents with various roles can share all the information and others' messages during the whole problem-solving process, (2)…

Multiagent Systems (MASs) involve different characteristics, such as autonomy, asynchronous and social features, which make these systems more difficult to understand. Thus, there is a lack of procedures guaranteeing that multiagent systems…

Developing machine learning interatomic potentials (MLIPs) for complex materials systems remains challenging because it requires expertise in atomistic simulations, machine learning, and workflow design, as well as iterative active learning…

Proper initialization is crucial for any system, particularly in multi-agent systems (MAS), where it plays a pivotal role in determining both the system's efficiency and effectiveness. However, existing MAS initialization methods do not…

The advancement of large language models (LLMs) has enabled the construction of multi-agent systems to solve complex tasks by dividing responsibilities among specialized agents, such as a planning agent for subgoal generation and a…

Large Language Models (LLMs)-based Multi-Agent Systems (MAS) exhibit remarkable problem-solving and task planning capabilities across diverse domains due to their specialized agentic roles and collaborative interactions. However, this also…

Multi-agent pathfinding (MAPF) is a common abstraction of multi-robot trajectory planning problems, where multiple homogeneous robots simultaneously move in the shared environment. While solving MAPF optimally has been proven to be NP-hard,…