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It is well-documented how artificial intelligence can have (and already is having) a big impact on chemical engineering. But classical machine learning approaches may be weak for many chemical engineering applications. This review discusses how challenging data characteristics arise in chemical engineering applications. We identify four characteristics of data arising in chemical engineering applications that make applying classical artificial intelligence approaches difficult: (1) high variance, low volume data, (2) low variance, high volume data, (3) noisy/corrupt/missing data, and (4) restricted data with physics-based limitations. For each of these four data characteristics, we discuss applications where these data characteristics arise and show how current chemical engineering research is extending the fields of data science and machine learning to incorporate these challenges. Finally, we identify several challenges for future research., Comment: 34 pages, 3 figures, 1 table

This paper introduces ROmodel, an open source Python package extending the modeling capabilities of the algebraic modeling language Pyomo to robust optimization problems. ROmodel helps practitioners transition from deterministic to robust optimization through modeling objects which allow formulating robust models in close analogy to their mathematical formulation. ROmodel contains a library of commonly used uncertainty sets which can be generated using their matrix representations, but it also allows users to define custom uncertainty sets using Pyomo constraints. ROmodel supports adjustable variables via linear decision rules. The resulting models can be solved using ROmodels solvers which implement both the robust reformulation and cutting plane approach. ROmodel is a platform to implement and compare custom uncertainty sets and reformulations. We demonstrate ROmodel's capabilities by applying it to six case studies. We implement custom uncertainty sets based on (warped) Gaussian processes to show how ROmodel can integrate data-driven models with optimization.

Optimization problems with uncertain black-box constraints, modeled by warped Gaussian processes, have recently been considered in the Bayesian optimization setting. This work introduces a new class of constraints in which the same black-box function occurs multiple times evaluated at different domain points. Such constraints are important in applications where, e.g., safety-critical measures are aggregated over multiple time periods. Our approach, which uses robust optimization, reformulates these uncertain constraints into deterministic constraints guaranteed to be satisfied with a specified probability, i.e., deterministic approximations to a chance constraint. This approach extends robust optimization methods from parametric uncertainty to uncertain functions modeled by warped Gaussian processes. We analyze convexity conditions and propose a custom global optimization strategy for non-convex cases. A case study derived from production planning and an industrially relevant example from oil well drilling show that the approach effectively mitigates uncertainty in the learned curves. For the drill scheduling example, we develop a custom strategy for globally optimizing integer decisions.

Designing and analyzing algorithms with provable performance guarantees enables efficient optimization problem solving in different application domains, e.g.\ communication networks, transportation, economics, and manufacturing. Despite the significant contributions of approximation algorithms in engineering, only limited and isolated works contribute from this perspective in process systems engineering. The current paper discusses three representative, NP-hard problems in process systems engineering: (i) pooling, (ii) process scheduling, and (iii) heat exchanger network synthesis. We survey relevant results and raise major open questions. Further, we present approximation algorithms applications which are relevant to process systems engineering: (i) better mathematical modeling, (ii) problem classification, (iii) designing solution methods, and (iv) dealing with uncertainty. This paper aims to motivate further research at the intersection of approximation algorithms and process systems engineering.

The pooling problem has applications, e.g., in petrochemical refining, water networks, and supply chains and is widely studied in global optimization. To date, it has largely been treated deterministically, neglecting the influence of parametric uncertainty. This paper applies two robust optimization approaches, reformulation and cutting planes, to the non-linear, non-convex pooling problem. Most applications of robust optimization have been either convex or mixed-integer linear problems. We explore the suitability of robust optimization in the context of global optimization problems which are concave in the uncertain parameters by considering the pooling problem with uncertain inlet concentrations. We compare the computational efficiency of reformulation and cutting plane approaches for three commonly-used uncertainty set geometries on 14 pooling problem instances and demonstrate how accounting for uncertainty changes the optimal solution.

In chemical and manufacturing processes, unit failures due to equipment degradation can lead to process downtime and significant costs. In this context, finding an optimal maintenance strategy to ensure good unit health while avoiding excessive expensive maintenance activities is highly relevant. We propose a practical approach for the integrated optimization of production and maintenance capable of incorporating uncertain sensor data regarding equipment degradation. To this end, we integrate data-driven stochastic degradation models from Condition-based Maintenance into a process level mixed-integer optimization problem using Robust Optimization. We reduce computational expense by utilizing both analytical and data-based approximations and optimize the Robust optimization parameters using Bayesian Optimization. We apply our framework to five instances of the State-Task-Network and demonstrate that it can efficiently compromise between equipment availability and cost of maintenance.