相关论文: PolyJarvis: LLM Agent for Autonomous Polymer MD Si…

Large Language Models (LLMs) have significantly advanced natural language processing, demonstrating exceptional reasoning, tool usage, and memory capabilities. As their applications expand into multi-agent environments, there arises a need…

We present MolLingo, a multi-agent system that emulates the reasoning process of a chemist to automate molecular design. Existing LLM-based approaches either operate as standalone generative models without access to external tools or lack…

The prediction of mechanical and thermal properties of polymers is a critical aspect for polymer development. Herein, we discuss the use of transfer learning approach to predict multiple properties of linear polymers. The neural network…

Molecular dynamics (MD) simulations are essential for understanding atomic-scale behaviors in materials science, yet writing LAMMPS scripts remains highly specialized and time-consuming tasks. Although LLMs show promise in code generation…

Accurate determination of fuel properties of complex mixtures over a wide range of pressure and temperature conditions is essential to utilizing alternative fuels. The present work aims to construct cheap-to-compute machine learning (ML)…

We report a numerical study of self-avoiding polymers on the square lattice, including an attractive potential between nonconsecutive monomers. Using Wang-Landau sampling (WLS) with adaptive windows, we obtain the density of states for…

Although Multi-Agent Reinforcement Learning (MARL) is effective for complex multi-robot tasks, it suffers from low sample efficiency and requires iterative manual reward tuning. Large Language Models (LLMs) have shown promise in…

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…

The performance of large language models (LLMs) depends on how they are prompted, with choices spanning both the high-level prompting pattern (e.g., Zero-Shot, CoT, ReAct, ReWOO) and the specific prompt content (instructions and few-shot…

Large language model (LLM)-based agents are increasingly used to perform complex, multi-step workflows in regulated settings such as compliance and due diligence. However, many agentic architectures rely primarily on prompt engineering of a…

Medical Decision-Making (MDM) is a multi-faceted process that requires clinicians to assess complex multi-modal patient data patient, often collaboratively. Large Language Models (LLMs) promise to streamline this process by synthesizing…

The next generation of active safety features in autonomous vehicles should be capable of safely executing evasive hazard-avoidance maneuvers akin to those performed by professional stunt drivers to achieve high-agility motion at the limits…

This paper presents PolySwarm, a novel multi-agent large language model (LLM) framework designed for real-time prediction market trading and latency arbitrage on decentralized platforms such as Polymarket. PolySwarm deploys a swarm of 50…

Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers, which are small organic molecules, are added to the polymer matrix. The miscibility of these…

The tools and technology that are currently used to analyze chemical compound structures that identify polymer types in microplastics are not well-calibrated for environmentally weathered microplastics. Microplastics that have been degraded…

We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…

This study proposes an Artificial Intelligence (AI) driven methodology for predicting a combination of brazed ceramic-metal composite materials. Multiple machine learning (ML) algorithms are compared with the deep learning (DL) model. The…

Adult neurodivergence, including Attention-Deficit/Hyperactivity Disorder (ADHD), high-functioning Autism Spectrum Disorder (ASD), and Cognitive Disengagement Syndrome (CDS), is marked by substantial symptom overlap that limits the…

Force field-based molecular dynamics (MD) simulations are indispensable for probing the structure, dynamics, and functions of biomolecular systems, including proteins and protein-ligand complexes. Despite their broad utility in drug…

Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis of reaction pathways and stability assessment…