Expert-guided Bayesian Optimisation for Human-in-the-loop Experimental Design of Known Systems

Domain experts often possess valuable physical insights that are overlooked in fully automated decision-making processes such as Bayesian optimisation. In this article we apply high-throughput (batch) Bayesian optimisation alongside anthropological decision theory to enable domain experts to influence the selection of optimal experiments. Our methodology exploits the hypothesis that humans are better at making discrete choices than continuous ones and enables experts to influence critical early decisions. At each iteration we solve an augmented multi-objective optimisation problem across a number of alternate solutions, maximising both the sum of their utility function values and the determinant of their covariance matrix, equivalent to their total variability. By taking the solution at the knee point of the Pareto front, we return a set of alternate solutions at each iteration that have both high utility values and are reasonably distinct, from which the expert selects one for evaluation. We demonstrate that even in the case of an uninformed practitioner, our algorithm recovers the regret of standard Bayesian optimisation.Comment: NeurIPS 2023 Workshop on Adaptive Experimental Design and Active Learning in the Real World. Main text: 6 page

Safe real-time optimization using multi-fidelity guassian processes

This paper proposes a new class of real-time optimization schemes to overcome system-model mismatch of uncertain processes. This work's novelty lies in integrating derivative-free optimization schemes and multi-fidelity Gaussian processes within a Bayesian optimization framework. The proposed scheme uses two Gaussian processes for the stochastic system, one emulates the (known) process model, and another, the true system through measurements. In this way, low fidelity samples can be obtained via a model, while high fidelity samples are obtained through measurements of the system. This framework captures the system's behavior in a non-parametric fashion while driving exploration through acquisition functions. The benefit of using a Gaussian process to represent the system is the ability to perform uncertainty quantification in real-time and allow for chance constraints to be satisfied with high confidence. This results in a practical approach that is illustrated in numerical case studies, including a semi-batch photobioreactor optimization problem

Automated structure detection for distributed process optimization

The design and control of large-scale engineering systems, consisting of a number of interacting subsystems, is a heavily researched topic with relevance both for industry and academia. This paper presents two methodologies for optimal model-based decomposition, where an optimization problem is decomposed into several smaller sub-problems and subsequently solved by augmented Lagrangian decomposition methods. Large-scale and highly nonlinear problems commonly arise in process optimization, and could greatly benefit from these approaches, as they reduce the storage requirements and computational costs for global optimization. The strategy presented translates the problem into a constraint graph. The first approach uses a heuristic community detection algorithm to identify highly connected clusters in the optimization problem graph representation. The second approach uses a multilevel graph bisection algorithm to find the optimal partition, given a desired number of sub-problems. The partitioned graphs are translated back into decomposed sets of sub-problems with a minimal number of coupling constraints. Results show both of these methods can be used as efficient frameworks to decompose optimization problems in linear time, in comparison to traditional methods which require polynomial time.Author E. A. del Rio-Chanona would like to acknowledge CONACyT scholarship No. 522530 for funding this project. Author F. Fiorelli gratefully acknowledges the support from his family. The authors would also 27 like to thank Dr Bart Hallmark, University of Cambridge, for suggesting to employ as a demonstration the chemical system in Example 7.This is the author accepted manuscript. The final version is available from Elsevier via http://dx.doi.org/10.1016/j.compchemeng.2016.03.01

Simultaneous Process Design and Control Optimization using Reinforcement Learning

With the ever-increasing numbers in population and quality in healthcare, it is inevitable for the demand of energy and natural resources to rise. Therefore, it is important to design highly efficient and sustainable chemical processes in the pursuit of sustainability. The performance of a chemical plant is highly affected by its design and control. A design cannot be evaluated without its controls and vice versa. To optimally address design and control simultaneously, one must formulate a bi-level mixed-integer nonlinear program with a dynamic optimization problem as the inner problem; this, is intractable. However, by computing an optimal policy using reinforcement learning, a controller with close-form expression can be found and embedded into the mathematical program. In this work, an approach using a policy gradient method along with mathematical programming to solve the problem simultaneously is proposed. The approach was tested in two case studies and the performance of the controller was evaluated. It was shown that the proposed approach outperforms current state-of-the-art control strategies. This opens a whole new range of possibilities to address the simultaneous design and control of engineering systems

ARRTOC: Adversarially Robust Real-Time Optimization and Control

Real-Time Optimization (RTO) plays a crucial role in the process operation hierarchy by determining optimal set-points for the lower-level controllers. However, these optimal set-points can become inoperable due to implementation errors, such as disturbances and noise, at the control layers. To address this challenge, in this paper, we present the Adversarially Robust Real-Time Optimization and Control (ARRTOC) algorithm. ARRTOC draws inspiration from adversarial machine learning, offering an online constrained Adversarially Robust Optimization (ARO) solution applied to the RTO layer. This approach identifies set-points that are both optimal and inherently robust to control layer perturbations. By integrating controller design with RTO, ARRTOC enhances overall system performance and robustness. Importantly, ARRTOC maintains versatility through a loose coupling between the RTO and control layers, ensuring compatibility with various controller architectures and RTO algorithms. To validate our claims, we present three case studies: an illustrative example, a bioreactor case study, and a multi-loop evaporator process. Our results demonstrate the effectiveness of ARRTOC in achieving the delicate balance between optimality and operability in RTO and control

Application of gaussian processes to online approximation of compressor maps for load-sharing in a compressor station

Devising optimal operating strategies for a compressor station relies on the knowledge of compressor characteristics. As the compressor characteristics change with time and use, it is necessary to provide accurate models of the characteristics that can be used in optimization of the operating strategy. This paper proposes a new algorithm for online learning of the characteristics of the compressors using Gaussian Processes. The performance of the new approximation is shown in a case study with three compressors. The case study shows that Gaussian Processes accurately capture the characteristics of compressors even if no knowledge about the characteristics is initially available. The results show that the flexible nature of Gaussian Processes allows them to adapt to the data online making them amenable for use in real-time optimization problems

Hybrid physics-based and data-driven modeling for bioprocess online simulation and optimization

Model‐based online optimization has not been widely applied to bioprocesses due to the challenges of modeling complex biological behaviors, low‐quality industrial measurements, and lack of visualization techniques for ongoing processes. This study proposes an innovative hybrid modeling framework which takes advantages of both physics‐based and data‐driven modeling for bioprocess online monitoring, prediction, and optimization. The framework initially generates high‐quality data by correcting raw process measurements via a physics‐based noise filter (a generally available simple kinetic model with high fitting but low predictive performance); then constructs a predictive data‐driven model to identify optimal control actions and predict discrete future bioprocess behaviors. Continuous future process trajectories are subsequently visualized by re‐fitting the simple kinetic model (soft sensor) using the data‐driven model predicted discrete future data points, enabling the accurate monitoring of ongoing processes at any operating time. This framework was tested to maximize fed‐batch microalgal lutein production by combining with different online optimization schemes and compared against the conventional open‐loop optimization technique. The optimal results using the proposed framework were found to be comparable to the theoretically best production, demonstrating its high predictive and flexible capabilities as well as its potential for industrial application

Definitive screening accelerates Taxol biosynthetic pathway optimization and scale up in Saccharomyces cerevisiae cell factories

Background: Recent technological advancements in synthetic and systems biology have enabled the construction of microbial cell factories expressing diverse heterologous pathways in unprecedentedly short time scales. However, the translation of such laboratory scale breakthroughs to industrial bioprocesses remains a major bottleneck. / Methods and Major Results: In this study, an accelerated bioprocess development approach was employed to optimize the biosynthetic pathway of the blockbuster chemotherapy drug, Taxol. Statistical design of experiments approaches were coupled with an industrially relevant high-throughput microbioreactor system to optimize production of key Taxol intermediates, Taxadien-5α-ol and Taxadien-5α-yl-acetate, in engineered yeast cell factories. The optimal factor combination was determined via data driven statistical modelling and validated in 1 L bioreactors leading to a 2.1-fold improvement in taxane production compared to a typical defined media. Elucidation and mitigation of nutrient limitation enhanced product titers a further two-fold and titers of the critical Taxol precursors, Taxadien-5α-ol and Taxadien-5α-yl-acetate were improved to 34 and 11 mg L-1, representing a three-fold improvement compared to the highest literature titers in S. cerevisiae. Comparable titers were obtained when the process was scaled up a further five-fold using 5 L bioreactors. / Conclusions: The results of this study highlight the benefits of a holistic design of experiments guided approach to expedite early stage bioprocess development