Data and software for: Development of Large-Language-Model-Guided Adaptive Failure-Mode-Constrained Bayesian Optimization Framework

Optimization records and software for the article "LLM-Guided Failure-Aware Adaptive Bayesian Optimization for Chemical Process Design" by T.-L. Tsai, V. S. K. Adi and W. Wu, submitted to Computers & Chemical Engineering. case1_propylene_glycol: the Aspen Plus V15 model of the propylene glycol process, the evaluation logs of the optimization runs (AFM-CBO, CBO, NSGA-II, GDE3, MOPSO and BO), and the grid evaluations of the feasible region. case2_biodiesel: the grid runs used to select the recommended operating point of the biodiesel process. The biodiesel flowsheet is the Aspen Plus V15 example "Biodiesel Production from Vegetable Oil" and is not included. software: source code of aspen-mcp 0.1.8, the Aspen Plus plugin and MCP server used in the study (MIT License). Each run folder holds evaluations.csv (all simulations in order), pareto.csv, config.json (problem definition and settings) and report.md. Values are in the input unit set of each model: temperature °C, pressure bar, flows kmol/h and kg/h, heat duty cal/s.