Mehmet Mercangöz

Buse Sibel Korkmaz, Marta Zagórowska, Mehmet Mercangöz

Many industrial applications rely on real-time optimization to improve key performance indicators. In the case of unknown process characteristics, real-time optimization becomes challenging, particularly for the satisfaction of safety constraints. In this paper, we demonstrate the application of an adaptive and explorative real-time optimization framework to an industrial refrigeration process, where we learn the process characteristics through changes in process control targets and through exploration to satisfy safety constraints. We quantify the uncertainty in unknown compressor characteristics of the refrigeration plant by using Gaussian processes and incorporate this uncertainty into the objective function of the real-time optimization problem as a weighted cost term. We adaptively control the weight of this term to drive exploration. The results of our simulation experiments indicate the proposed approach can help to increase the energy efficiency of the considered refrigeration process, closely approximating the performance of a solution that has complete information about the compressor performance characteristics.

Yilin Zhuang, Zhuobin Zhou, Burak Alakent et al.

We present the development of a semi-supervised regression method using variational autoencoders (VAE), which is customized for use in soft sensing applications. We motivate the use of semi-supervised learning considering the fact that process quality variables are not collected at the same frequency as other process variables leading to many unlabelled records in operational datasets. These unlabelled records are not possible to use for training quality variable predictions based on supervised learning methods. Use of VAEs for unsupervised learning is well established and recently they were used for regression applications based on variational inference procedures. We extend this approach of supervised VAEs for regression (SVAER) to make it learn from unlabelled data leading to semi-supervised VAEs for regression (SSVAER), then we make further modifications to their architecture using additional regularization components to make SSVAER well suited for learning from both labelled and unlabelled process data. The probabilistic regressor resulting from the variational approach makes it possible to estimate the variance of the predictions simultaneously, which provides an uncertainty quantification along with the generated predictions. We provide an extensive comparative study of SSVAER with other publicly available semi-supervised and supervised learning methods on two benchmark problems using fixed-size datasets, where we vary the percentage of labelled data available for training. In these experiments, SSVAER achieves the lowest test errors in 11 of the 20 studied cases, compared to other methods where the second best gets 4 lowest test errors out of the 20.

Javal Vyas, Mehmet Mercangoz

The increasing complexity of modern chemical processes, coupled with workforce shortages and intricate fault scenarios, demands novel automation paradigms that blend symbolic reasoning with adaptive control. In this work, we introduce a unified agentic framework that leverages large language models (LLMs) for both discrete fault-recovery planning and continuous process control within a single architecture. We adopt Finite State Machines (FSMs) as interpretable operating envelopes: an LLM-driven planning agent proposes recovery sequences through the FSM, a Simulation Agent executes and checks each transition, and a Validator-Reprompting loop iteratively refines invalid plans. In Case Study 1, across 180 randomly generated FSMs of varying sizes (4-25 states, 4-300 transitions), GPT-4o and GPT-4o-mini achieve 100% valid-path success within five reprompts-outperforming open-source LLMs in both accuracy and latency. In Case Study 2, the same framework modulates dual-heater inputs on a laboratory TCLab platform (and its digital twin) to maintain a target average temperature under persistent asymmetric disturbances. Compared to classical PID control, our LLM-based controller attains similar performance, while ablation of the prompting loop reveals its critical role in handling nonlinear dynamics. We analyze key failure modes-such as instruction following lapses and coarse ODE approximations. Our results demonstrate that, with structured feedback and modular agents, LLMs can unify high-level symbolic planningand low-level continuous control, paving the way towards resilient, language-driven automation in chemical engineering.

Buse Sibel Korkmaz, Marta Zagórowska, Mehmet Mercangöz

We consider the problem of decision-making under uncertainty in an environment with safety constraints. Many business and industrial applications rely on real-time optimization to improve key performance indicators. In the case of unknown characteristics, real-time optimization becomes challenging, particularly because of the satisfaction of safety constraints. We propose the ARTEO algorithm, where we cast multi-armed bandits as a mathematical programming problem subject to safety constraints and learn the unknown characteristics through exploration while optimizing the targets. We quantify the uncertainty in unknown characteristics by using Gaussian processes and incorporate it into the cost function as a contribution which drives exploration. We adaptively control the size of this contribution in accordance with the requirements of the environment. We guarantee the safety of our algorithm with a high probability through confidence bounds constructed under the regularity assumptions of Gaussian processes. We demonstrate the safety and efficiency of our approach with two case studies: optimization of electric motor current and real-time bidding problems. We further evaluate the performance of ARTEO compared to a safe variant of upper confidence bound based algorithms. ARTEO achieves less cumulative regret with accurate and safe decisions.

Javal Vyas, Milapji Singh Gill, Mehmet Mercangöz

Engineering specifications such as interlocks, alarm rationalization tables, and cause-and-effect (C&E) matrices remain central to process control and safety, yet their creation is still predominantly manual, document-driven, and prone to inconsistency. This paper presents a semantic-AI framework that automates the generation of C&E logic by combining a knowledge graph (KG) with a constrained large language model (LLM) layer. The KG builds on an established modular alignment ontology to represent process structure, operating modes, faults, symptoms, causes, and mitigation actions in a machine-interpretable form. The LLM then transforms this information into operator-ready safety narratives and Semantic Web Rule Language (SWRL) rules under strict ontology and vocabulary constraints, grounding the generated artifacts in the underlying semantic model. The workflow is demonstrated on a modular process plant, showing how engineering semantics, diagnostic relations, and machine-verifiable specifications can be generated from a unified knowledge representation with reduced manual effort.

Javal Vyas, Milapji Singh Gill, Artan Markaj et al.

Fault recovery in process plants still relies heavily on plant operators, especially when faults fall outside predefined supervisory logic. Operators interpret alarms, procedures, P\&IDs, interlocks, and process trends, then decide how to move the plant to a safe operating mode without triggering a shutdown. This paper examines how Large Language Model (LLM) agents can support such recovery decisions. The proposed framework treats the LLM as a constrained supervisory planner. It uses plant-specific knowledge to propose recovery actions, and every proposal is checked by an external validator (symbolic or simulation-based) before actuation. The paper develops three design dimensions for applying the framework: the recovery patterns for which LLM agents are useful, the validation strategies that separate admissible from inadmissible proposals, and the deployment constraints imposed by latency, knowledge engineering, safety integration, and model lifecycle management. To make the framework directly usable, two openly available executable Python environments are provided. Both re-implement established case studies, a modular mixing module and a continuous stirred-tank reactor, extended with configurable faults and defined interfaces for custom recovery and validation methods.

Ruimin Hu, Mehmet Mercangöz

Manufacturing systems exhibit strong concurrency, synchronization, and contention for shared reusable resources, which makes fast and reliable scheduling and verification challenging. Petri nets provide a rigorous formalism for modeling such discrete-event manufacturing systems, but reachability analysis and solving remain difficult for conventional graph search or optimization-based solvers, particularly under state-space explosion and evolving production requirements. Recently, Large language models (LLMs) have shown promise as flexible planners that can generate candidate action sequences from textual specifications. However, direct use of LLMs for Petri net reachability remains unreliable. This paper proposes an LLM-based solving framework augmented with a two-stage reflection and reprompting mechanism. The combined effects of reflection and re-clarification improve the accuracy of feasible sequence generation. The proposed method is evaluated on an industrial case modeled as a Petri net. Under a fixed Petri net structure, the proposed strategy is assessed on six solvable reachability configurations. The results demonstrate improved reliability and stability in solving Petri net reachability problems. The proposed framework is further evaluated across multiple LLMs, which indicates that the framework is not tied to any specific model.

Javal Vyas, Milapji Singh Gill, Artan Markaj et al.

We propose an agentic Large Language Model (LLM) framework for active Fault-Tolerant Control (FTC) that transforms fault detection outputs into constraint-aware recovery actions grounded in plant-specific knowledge. The approach couples (i) a multi-agent workflow that decomposes operator duties into monitoring, planning, action synthesis, simulation, validation, and reprompting; (ii) a Digital Process Plant Twin (DPPT) that exposes plant data, models, and a simulation service for pre-execution testing; and (iii) a Graph Retrieval-Augmented Generation (Graph RAG) layer built on the CPSMod ontology, which organizes plant knowledge (structure, function, hybrid dynamics, control context, and fault semantics) into a graph that supports relation-aware, multi-hop retrieval for the agents. Corrective actions are generated as minimal-risk state-machine recovery paths and corresponding discrete commands or continuous setpoint adaptations, then validated deterministically against interlocks, envelopes, and dynamic feasibility before any actuation. If no acceptable plan is found within a bounded time window, control is handed to a safety fallback. The framework is evaluated in simulation on two representative benchmarks: a discrete batch Mixing Module and a Continuous Stirred-Tank Reactor (CSTR) under closed-loop PID regulation. Results with lightweight LLMs (GPT-4o-mini and GPT-4.1-mini) show that semantically grounded agents can derive valid recovery decisions within latency budgets compatible with the respective process dynamics, demonstrating a practical pathway from detection to validated corrective action across both discrete and continuous FTC tasks.

Samuel Stricker, Claus Wirnsperger, Alessandro Butté et al.

This work presents an extension to Pareto Front Guided Sampling (PFGS), a Human-in-the-Loop (HitL) Bayesian Optimization (BO) framework in which Gaussian process (GP) surrogate-derived quantities are reformulated as objectives of a multi-objective optimization problem, and the resulting Pareto front is exposed to a domain expert for interactive candidate selection rather than returning a single automated recommendation. The framework is extended in two directions: constrained optimization is addressed by incorporating the posterior probability of satisfying output specification limits as an explicit Pareto objective, computed analytically from the GP posterior distribution; robust optimization is addressed by a Monte Carlo sampling strategy that estimates expected lower-confidence performance over a user-defined variability of input perturbations, capturing performance degradation under likely implementation deviations. The resulting multi-dimensional Pareto representation renders trade-offs between predicted performance, model uncertainty, probabilistic constraint satisfaction, and input robustness simultaneously visible through pairwise two-dimensional projections on an interactive dashboard, enabling selection criteria to be iteratively refined as the surrogate model improves and development objectives evolve. The framework is showcased on an eight-dimensional fed-batch Chinese Hamster Ovary (CHO) cell culture simulator demonstrating systematic identification of high-performing, feasibility-compliant, and perturbation-resilient operating conditions, and illustrating how expert-defined requirements provide a principled stopping criterion and support informed allocation of experimental resources.

Milapji Singh Gill, Javal Vyas, Artan Markaj et al.

Advances in Automation and Artificial Intelligence continue to enhance the autonomy of process plants in handling various operational scenarios. However, certain tasks, such as fault handling, remain challenging, as they rely heavily on human expertise. This highlights the need for systematic, knowledge-based methods. To address this gap, we propose a methodological framework that integrates Large Language Model (LLM) agents with a Digital Twin environment. The LLM agents continuously interpret system states and initiate control actions, including responses to unexpected faults, with the goal of returning the system to normal operation. In this context, the Digital Twin acts both as a structured repository of plant-specific engineering knowledge for agent prompting and as a simulation platform for the systematic validation and verification of the generated corrective control actions. The evaluation using a mixing module of a process plant demonstrates that the proposed framework is capable not only of autonomously controlling the mixing module, but also of generating effective corrective actions to mitigate a pipe clogging with only a few reprompts.

Alex Durkin, Jasper Stolte, Mehmet Mercangöz

Start-ups and product grade-changes are critical steps in continuous-process plant operation, because any misstep immediately affects product quality and drives operational losses. These transitions have long relied on manual operation by a handful of expert operators, but the progressive retirement of that workforce is leaving plant owners without the tacit know-how needed to execute them consistently. In the absence of a process model, offline reinforcement learning (RL) promises to capture and even surpass human expertise by mining historical start-up and grade-change logs, yet standard offline RL struggles with distribution shift and value-overestimation whenever a learned policy ventures outside the data envelope. We introduce HOFLON (Hybrid Offline Learning + Online Optimization) to overcome those limitations. Offline, HOFLON learns (i) a latent data manifold that represents the feasible region spanned by past transitions and (ii) a long-horizon Q-critic that predicts the cumulative reward from state-action pairs. Online, it solves a one-step optimization problem that maximizes the Q-critic while penalizing deviations from the learned manifold and excessive rates of change in the manipulated variables. We test HOFLON on two industrial case studies: a polymerization reactor start-up and a paper-machine grade-change problem, and benchmark it against Implicit Q-Learning (IQL), a leading offline-RL algorithm. In both plants HOFLON not only surpasses IQL but also delivers, on average, better cumulative rewards than the best start-up or grade-change observed in the historical data, demonstrating its potential to automate transition operations beyond current expert capability.