Proceedings of ESCAPE 36ISSN: 2818-4734
Volume: 5 (2026)
Table of Contents
LAPSE:2026.0421
Published Article
LAPSE:2026.0421
Task-Conditioned Hierarchical Representations for Controllable AI-Assisted Process Synthesis
June 12, 2026
Abstract
Machine learning (ML) has attracted growing interest in process systems engineering for its potential in process design, synthesis, and optimization. By learning complex patterns from data, ML methods complement traditional first-principles modelling and heuristic approaches, particularly for conceptual process design and the exploration of alternatives. Although current text-based representations capture unit-level connectivity, they lack a holistic view of process intent, equipment hierarchy, and contextual information to guide learning and inference. Consequently, models trained on such linear token sequences tend to reproduce syntactic structure rather than underlying process reasoning, thus limiting interpretability and user control. In this work, we introduce a contextual framework for representing process flowsheet information in ML models that embeds process engineering logic directly into the model inputs. The approach combines a structured, text-based representation of process topology with context descriptors that define the process type and synthesis task. The task context, such as simplified block flow design, enables engineers to steer learning and generation towards intended designs. This shifts control from post-training filtering to context-driven learning, allowing models to act as flexible, engineer-guided synthesis tools rather than passive pattern generators. Transformer models were trained on 100, 000 synthetic ethylene glycol process flowsheets, with and without context features. To emulate user-guided synthesis, the models were asked to generate different design configurations involving critical equipment (reactors and distillation columns). Models trained without contextual input achieved an average success rate of 24.6% on average (59.6% in the best case), whereas context-aware models achieved 98.8% on average.
Suggested Citation
Karagoz AT, Alqusair O, Li J. Task-Conditioned Hierarchical Representations for Controllable AI-Assisted Process Synthesis. Systems and Control Transactions 5:1746-1753 (2026) https://doi.org/10.69997/sct.132394
Author Affiliations
Karagoz AT: The University of Manchester, Department of Chemical Engineering, Manchester, UK [ORCID]
Alqusair O: The University of Manchester, Department of Chemical Engineering, Manchester, UK. King Saud University, Department of Chemical Engineering, Riyadh, Saudi Arabia [ORCID]
Li J: The University of Manchester, Department of Chemical Engineering, Manchester, UK [ORCID]
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Journal Name
Systems and Control Transactions
Volume
5
First Page
1746
Last Page
1753
Year
2026
Publication Date
2026-06-12
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Original Submission
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PII: 1746-1753-420-SCT-5-2026, Publication Type: Journal Article
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LAPSE:2026.0421
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References Cited
  1. Venkatasubramanian V. The promise of artificial intelligence in chemical engineering: is it here, finally?. AIChE Journal 65:466-478 (2018) https://doi.org/10.1002/aic.16489
  2. Stephanopoulos G, Johnston J, Kriticos T, Lakshmanan R, Mavrovouniotis M, Siletti C. Design-kit: an object-oriented environment for process engineering. Computers & Chemical Engineering 11:655-674 (1987) https://doi.org/10.1016/0098-1354(87)87010-2
  3. Vogel G, Schulze Balhorn L, Schweidtmann AM. Learning from flowsheets: a generative transformer model for autocompletion of flowsheets. Computers & Chemical Engineering 171:108162 (2023) https://doi.org/10.1016/j.compchemeng.2023.108162
  4. Schweidtmann AM, Esche E, Fischer A, Kloft M, Repke J, Sager S, Mitsos A. Machine learning in chemical engineering: a perspective. Chemie Ingenieur Technik 93:2029-2039 (2021) https://doi.org/10.1002/cite.202100083
  5. Nabil T, Commenge JM, Neveux T. Generative Approaches for the Synthesis of Process Structures. In: Computer Aided Chemical Engineering. Elsevier; 2022. p. 289-94. (14 International Symposium on Process Systems Engineering; vol. 49).
  6. Daoutidis P, Lee JH, Rangarajan S, Chiang L, Gopaluni B, Schweidtmann AM, Harjunkoski I, Mercangöz M, Mesbah A, Boukouvala F, Lima FV, del Rio Chanona A, Georgakis C. Machine learning in process systems engineering: challenges and opportunities. Computers & Chemical Engineering 181:108523 (2024) https://doi.org/10.1016/j.compchemeng.2023.108523
  7. Karagoz AT, Alqusair O, Liu C, Li J. Advances in conceptual process design: from conventional strategies to ai-assisted methods. Chinese Journal of Chemical Engineering 84:60-76 (2025) https://doi.org/10.1016/j.cjche.2025.05.014
  8. Zhou P, Zhang J, Le Moullec Y. Dynamic modeling and transient analysis of a recompression supercritical CO2 brayton cycle. AIP Conference Proceedings 2303:130011 (2020) https://doi.org/10.1063/5.0029260
  9. Nabil T, Noaman M, Morosuk T. Data-driven structural synthesis of supercritical CO2 power cycles. Front. Chem. Eng. 5: (2023) https://doi.org/10.3389/fceng.2023.1144115
  10. Khan AA, Lapkin AA. Designing the process designer: hierarchical reinforcement learning for optimisation-based process design. Chemical Engineering and Processing - Process Intensification 180:108885 (2022) https://doi.org/10.1016/j.cep.2022.108885
  11. Göttl Q, Tönges Y, Grimm DG, Burger J. Automated flowsheet synthesis using hierarchical reinforcement learning: proof of concept. Chemie Ingenieur Technik 93:2010-2018 (2021) https://doi.org/10.1002/cite.202100086
  12. Reynoso?Donzelli S, Ricardez?Sandoval LA. A reinforcement learning approach with masked agents for chemical process flowsheet design. AIChE Journal 71: (2024) https://doi.org/10.1002/aic.18584
  13. Stops L, Leenhouts R, Gao Q, Schweidtmann AM. Flowsheet generation through hierarchical reinforcement learning and graph neural networks. AIChE Journal 69: (2022) https://doi.org/10.1002/aic.17938
  14. Vogel G, Hirtreiter E, Schulze Balhorn L, Schweidtmann AM. SFILES 2.0: an extended text-based flowsheet representation. Optim Eng 24:2911-2933 (2023) https://doi.org/10.1007/s11081-023-09798-9
  15. Göttl Q, Grimm DG, Burger J. Automated synthesis of steady-state continuous processes using reinforcement learning. Front. Chem. Sci. Eng. 16:288-302 (2021) https://doi.org/10.1007/s11705-021-2055-9
  16. Mann V, Sales-Cruz M, Gani R, Venkatasubramanian V. Esfiles: intelligent process flowsheet synthesis using process knowledge, symbolic AI, and machine learning. Computers & Chemical Engineering 181:108505 (2024) https://doi.org/10.1016/j.compchemeng.2023.108505
  17. Lee JH, Shin J, Realff MJ. Machine learning: overview of the recent progresses and implications for the process systems engineering field. Computers & Chemical Engineering 114:111-121 (2018) https://doi.org/10.1016/j.compchemeng.2017.10.008
  18. Schulze Balhorn L, Degens K, Schweidtmann AM. Graph-to-sfiles: control structure prediction from process topologies using generative artificial intelligence. Computers & Chemical Engineering 199:109121 (2025) https://doi.org/10.1016/j.compchemeng.2025.109121
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