Related papers: Lang2MLIP: End-to-End Language-to-Machine Learning…

Large Language Model (LLM) agents significantly extend the capabilities of standalone LLMs, empowering them to interact with external tools (e.g., APIs, functions) and complete various tasks in a self-directed fashion. The challenge of tool…

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

The integration of large language models (LLMs) into intelligent tutoring systems offers transformative potential for personalized learning in higher education. However, most existing learning path planning approaches lack transparency,…

This paper presents a Large Language Model (LLM) based conversational agent system designed to enhance human-machine collaboration in Machine Learning Operations (MLOps). We introduce the Swarm Agent, an extensible architecture that…

Machine learning plays an increasingly important role in computational chemistry and materials science, complementing computationally intensive ab initio and first-principles methods. Despite their utility, machine-learning models often…

Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…

Traditional industrial automation systems require specialized expertise to operate and complex reprogramming to adapt to new processes. Large language models offer the intelligence to make them more flexible and easier to use. However,…

Large Language Models (LLMs) have demonstrated the ability to solve a wide range of practical tasks within multi-agent systems. However, existing human-designed multi-agent frameworks are typically limited to a small set of pre-defined…

Data preparation, which aims to transform heterogeneous and noisy raw tables into analysis-ready data, remains a major bottleneck in data science. Recent approaches leverage large language models (LLMs) to automate data preparation from…

Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…

The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulations with near-quantum accuracy, their…

Web agents powered by large language models (LLMs) can autonomously perform complex, multistep tasks in dynamic web environments. However, current evaluations mostly focus on the overall success while overlooking intermediate errors. This…

Large language model (LLM) agents have emerged as a promising solution to automate the workflow of machine learning, but most existing methods share a common limitation: they attempt to optimize entire pipelines in a single step before…

Light-based advanced manufacturing increasingly requires programmable, closed-loop tools that translate human design intent into executable operations at small length scales. Yet a key bottleneck persists across robotic and manufacturing…

Numerous real-world decision-making problems can be formulated and solved using Mixed-Integer Linear Programming (MILP) models. However, the transformation of these problems into MILP models heavily relies on expertise in operations…

Reinforcement learning (RL) agent development traditionally requires substantial expertise and iterative effort, often leading to high failure rates and limited accessibility. This paper introduces Agent$^2$, an LLM-driven…

The growing complexity of power systems has made accurate load forecasting more important than ever. An increasing number of advanced load forecasting methods have been developed. However, the static design of current methods offers no…

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

Applying reinforcement learning (RL) to real-world tasks requires converting informal descriptions into a formal Markov decision process (MDP), implementing an executable environment, and training a policy agent. Automating this process is…