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

Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…

Large language models (LLMs) have recently been used to empower autonomous agents in engineering, significantly improving automation and efficiency in labor-intensive workflows. However, their potential remains underexplored in structural…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through…

Multi-Agent Systems (MAS) powered by Large Language Models (LLMs) are emerging as a powerful paradigm for solving complex, multifaceted problems. However, the potential of these systems is often constrained by the prevalent plan-and-execute…

Building effective machine learning (ML) workflows to address complex tasks is a primary focus of the Automatic ML (AutoML) community and a critical step toward achieving artificial general intelligence (AGI). Recently, the integration of…

Since the advent of Large Language Models (LLMs), various research based on such models have maintained significant academic attention and impact, especially in AI and robotics. In this paper, we propose a multi-agent framework with LLMs to…

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability.…

Machine-learned interatomic potentials (MLIPs) promise to significantly advance atomistic simulations by delivering quantum-level accuracy for large molecular systems at a fraction of the computational cost of traditional electronic…

Recent advancements in Large Language Models (LLMs) have shown significant progress in understanding complex natural language. One important application of LLM is LLM-based AI Agent, which leverages the ability of LLM as well as external…

The purpose of our paper is to develop a unified multi-agent architecture that automates end-to-end machine learning (ML) pipeline generation from datasets and natural-language (NL) goals, improving efficiency, robustness and…

The increasing complexity of modern chemical processes, coupled with workforce shortages and intricate fault scenarios, demands novel automation paradigms that blend symbolic reasoning with adaptive control. In this work, we introduce a…

Machine learning interatomic potentials (MLIPs) enable the accurate simulation of materials at larger sizes and time scales, and play increasingly important roles in the computational understanding and design of materials. However, MLIPs…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

One of the current trends in robotics is to employ large language models (LLMs) to provide non-predefined command execution and natural human-robot interaction. It is useful to have an environment map together with its language…

Large Language Model (LLM)-based agents have demonstrated strong capabilities across a wide range of tasks, and their application in the medical domain holds particular promise due to the demand for high generalizability and reliance on…

Nowadays, academic research relies not only on sharing with the academic community the scientific results obtained by research groups while studying certain phenomena, but also on sharing computer codes developed within the community. In…

Rapidly evolving cyberattacks demand incident response systems that can autonomously learn and adapt to changing threats. Prior work has extensively explored the reinforcement learning approach, which involves learning response strategies…