Towards Fully Autonomous Research Powered by LLMs: Case Study on Simulations

The advent of Large Language Models (LLMs) has created new opportunities for the automation of scientific research, spanning both experimental processes and computational simulations. This study explores the feasibility of constructing an autonomous simulation agent (ASA) powered by LLM, through sophisticated API integration, to automate the entire research process, from experimental design, remote upload and simulation execution, data analysis, to report compilation. Using a simulation problem of polymer chain conformations as a case study, we assessed the performance of ASAs powered by different LLMs including GPT-4-Turbo. Our findings revealed that ASA-GPT-4o achieved near-flawless execution on designated research missions, underscoring the potential of LLMs to manage complete scientific investigations autonomously. The outlined automation can be iteratively performed up to twenty cycles without human intervention, illustrating the potential of LLMs for large-scale autonomous research endeavors. Additionally, we discussed the intrinsic traits of ASAs in managing extensive tasks, focusing on self-validation mechanisms and the balance between local attention and global oversight.