Acknowledgements

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This research used resources of the Argonne Leadership Computing Facility, a U.S. Department of Energy (DOE) Office of Science user facility at Argonne National Laboratory and is based on research supported by the U.S. DOE Office of Science- Advanced Scientific Computing Research Program, under Contract No. DE-AC02- 06CH11357. Our work leverages ALCF Inference Endpoints, which provide a robust API for LLM inference on ALCF HPC clusters via Globus Compute. We are thankful to Serkan Altuntaş for his contributions to the user interface of ChemGraph and for insightful discussions on AIOps.