Retrieval-Augmented Instruction Tuning for Automated Process Engineering Calculations : A Tool-Chaining Problem-Solving Framework with Attributable Reflection

Abstract: The current technology landscape lacks a foundational AI model for solving process engineering calculations. In this work, we introduce a novel autonomous agent framework leveraging Retrieval-Augmented Instruction-Tuning (RAIT) to enhance open, customizable small code LLMs (SLMs) for these calculations. By combining instruction tuned code SLMs with Retrieval-Augmented Code Generation (RACG) using external tools, the agent generates, debugs, and optimizes code from natural language specifications. Our approach addresses the limitations of the current lack of a foundational AI model for specialized process engineering tasks and offers benefits of explainability, knowledge editing, and cost-effectiveness. Additionally, we curate custom datasets of chemical and process engineering problems and solutions to overcome data scarcity. Experimental results show that our framework matches the performance of large-scale proprietary models on benchmark datasets, proving its effectiveness and usability.