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.

The rapid development of photonic integrated circuits (PICs) is shifting the design flow from traditional graphical user interface (GUI)-based methods to script-based methods for higher flexibility, portability, and maintainability. However, script-based design introduces new challenges, requiring designers to possess additional proficiency in tool application programming interfaces (APIs) and programming. It also demands greater effort and time because it is inherently less intuitive and more complex than GUI-based methods. As PICs grow in scale and complexity, the productivity gap between design needs and manual scripting capabilities continues to widen. To address this gap, we introduce PICopilot, the first large language model (LLM)-based agentic framework that assists in PIC design via automated design script generation from natural language instructions. PICopilot leverages a multi-agent architecture with a feedback mechanism and a specifically designed retrieval-augmented generation (RAG) pipeline, achieving a high success rate and reliability. Experimental results on a benchmark of diverse PIC scripting tasks demonstrate that PICopilot successfully completes all 48 tasks and outperforms other LLM-based approaches without incurring substantial extra latency or cost, even solving 21 more tasks than the advanced GPT-5 model with a general RAG pipeline.