LLMs in Process Diagram Engineering: From Optimal PFDs to Validated P&IDs

Constructing an executable chemical-process model remains manually intensive. Chemical engineers translate underspecified requests into coupled decisions about unit operations, thermodynamics, streams, specifications, degrees of freedom (DoF), initialization, solver repair, and optimization; one error can invalidate the model. CRAFTS mirrors the staged workflow of chemical engineers by decomposing simulation building into bounded subtasks assigned to seven bounded roles, with deterministic IDAES/Pyomo gates between stages. Given a natural-language request, process flowsheet diagram (PFD) evidence, and curated chemical-engineering knowledge, Input Understanding and Intent recover requirements, constraints, and process semantics; visual, topology, and specification specialists translate them into typed simulator contracts; and Debug and Optimization support bounded repair and eligible optimization. Fine-tuning is applied to the three schema-critical visual, topology, and specification roles, while the remaining roles use untuned Qwen. The resulting VisualGraphIR, TopologyIR, SpecIR, BuildPlan, and SolveReport expose unit, port, thermodynamic, numerical, and execution decisions. Compatible constructors, property packages, and runners are attached only after semantic artifacts pass engineering gates. We introduce OpenIDAES-450, a 450-case IDAES process- simulation dataset, and evaluate the complete seven-role LangChain/LangGraph workflow through solve and eligible optimization on its frozen 82-case held-out split. CRAFTS completes the prescribed validation and execution contract for for 91.5% of cases and achieves unit, stream, and directed-connection F1 scores of 0.815, 0.791, and 0.782. These results demonstrate the effectiveness of role specialization, typed intermediate representations, and deterministic engineering gates for reliable automated process-model construction.

PID tuning for chemical processes commonly relies on identified process models, whereas plant engineers often retune loops iteratively by observing responses, diagnosing deficiencies, adjusting gains, and validating the result. This work formalizes this engineer-like workflow in a language-model-assisted PID tuning framework applicable to both large and small language models (LLMs/SLMs). Hosted LLMs receive closed-loop response features, control-engineering diagnoses, tuning preferences, and internal model control (IMC)-based demonstrations to generate and iteratively correct PID gains under common acceptance criteria. For local deployment, Qwen3-0.6B is adapted through supervised fine-tuning (SFT) with simulation-verified IMC targets and physics-informed group relative policy optimization (PI-GRPO) with non-compensable stability and performance rewards. On 100 first-order plus dead time (FOPDT) and 100 second-order plus dead time (SOPDT) test cases, hosted LLMs (DeepSeek-V4-Flash and Qwen3.7-Plus) achieve final success rates of 75-89% and 77-79%, respectively. As for Qwen3-0.6B, supervised fine-tuning raises first-recommendation success to 86.5%, and PI-GRPO further increases it to 94.0%, primarily improving first-attempt reliability and stability margins.

Manufacturing consumes one third of global energy and still has significant room for improvement in terms of energy efficiency. Optimal process control is essential for this purpose. However, synthesizing mathematical optimization models from messy, real-world industrial specifications requires bridging unstructured natural language and spatial diagrams with rigorous mathematical syntax. This poses a profound challenge for general-purpose Large Language Models (LLMs), which may introduce invalid constraints when tasked with modeling continuous multi-physics dynamics. To address this, we introduce little m, an AI agent designed to assist the formulation of industrial process control models. Combining a domain-specific knowledge repository with LLM-driven interaction, the proposed framework formulates real-world optimization problems as mathematical models. For systematic evaluation, we introduce the Industrial Process Control Benchmark (IPC-Bench), a novel multimodal dataset of 50 canonical scenarios requiring joint reasoning over text and process diagrams. Through comprehensive automated structural assessments and double-blind human evaluation, little m substantially outperforms state-of-the-art LLMs, generating semantically correct models. These evaluations assess formulation quality rather than solver feasibility, formal physical validity, or closed-loop industrial performance. The implementation of little m and the IPC-Bench dataset are available at https://github.com/yeyongchao/process-modeling-benchmark.