Artificial intelligence and machine learning at various stages and scales of process systems engineering
Bibliographic record
Abstract
Abstract We review the utility and application of artificial intelligence (AI) and machine learning (ML) at various process scales in this work, from molecules and reactions to materials to processes, plants, and supply chains; furthermore, we highlight whether the application is at the design or operational stage of the process. In particular, we focus on the distinct representational frameworks employed at the various scales and the physics (equivariance, additivity, injectivity, connectivity, hierarchy, and heterogeneity) they capture. We also review AI techniques and frameworks important in process systems, including hybrid AI modelling, human‐AI collaborations, and generative AI techniques. In hybrid AI models, we emphasize the importance of hyperparameter tuning, especially in the case of physics‐informed regularization. We highlight the importance of studying human‐AI interactions, especially in the context of automation, and distinguish the features of human‐complements‐AI systems from those of AI‐complements‐human systems. Of particular importance in the AI‐complements‐human framework are model explanations, including rule‐based explanation, explanation‐by‐example, explanation‐by‐simplification, visualization, and feature relevance. Generative AI methods are becoming increasingly relevant in process systems engineering, especially in contexts that do not belong to ‘big data’, primarily due to the lack of high quality labelled data. We highlight the use of generative AI methods including generative adversarial networks, graph neural networks, and large language models/transformers along with non‐traditional process data (images, audio, and text).
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.005 | 0.006 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.001 | 0.008 |
| Scholarly communication | 0.006 | 0.009 |
| Open science | 0.001 | 0.003 |
| Research integrity | 0.003 | 0.006 |
| Insufficient payload (model declined to judge) | 0.003 | 0.001 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".