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Flavor is the focal point in the flavor industry, which follows social tendencies and behaviors. The research and development of new flavoring agents and molecules are essential in this field. However, the development of natural flavors plays a critical role in modern society. Considering this, the present work proposes a novel framework based on scientific machine learning to undertake an emerging problem in flavor engineering and industry. It proposes a combining system composed of generative and reinforcement learning models. Therefore, this work brings an innovative methodology to design new flavor molecules. The molecules were evaluated regarding synthetic accessibility, the number of atoms, and the likeness to a natural or pseudo-natural product. This work brings as contributions the implementation of a web scraper code to sample a flavors database and the integration of two scientific machine learning techniques in a complex system as a framework. The implementation of the complex system instead of the generative model by itself obtained 10% more molecules within the optimal results. The designed molecules obtained as an output of the reinforcement learning model's generation were assessed regarding their existence or not in the market and whether they are already used in the flavor industry or not. Thus, we corroborated the potentiality of the framework presented for the search of molecules to be used in the development of flavor-based products. [ABSTRACT FROM AUTHOR]

Modern society is living in an age of paradigm changes. In part, these changes have been driven by new technologies, which provide high performance computing capabilities that enable the creation of complex Artificial Intelligence systems. Those developments are allowing the emergence of new Cyber Systems where the continuously generated data is utilized to build Artificial Intelligence models used to perform specialized tasks within the system. While, on one hand, the isolated application of the cyber systems is becoming widespread, on the other hand, their synchronical integration with other cyber systems to build a concise and cognitive structure that can interact deeply and autonomously with a physical system is still a completely open question, only addressed in some works from a philosophical point of view. From this standpoint, the AI can play an enabling role to allow the existence of these cognitive CPSs. This review provides a look at some of the aspects that will be crucial in the development of cyber-physical systems, focusing on the application of artificial intelligence to confer cognition to the system. Topics such as control and optimization architectures and digital twins are presented as components of the CPS. It also provides a conceptual overview of the impacts that the application of these technologies might have in the chemical industry, more specifically in the purification of methane. [ABSTRACT FROM AUTHOR]

Data-driven sensors are techniques capable of providing real-time information of unmeasured variables based on instrument measurements. They are valuable tools in several engineering fields, from car automation to chemical processes. However, they are subject to several sources of uncertainty, and in this way, they need to be able to deal with uncertainties. A way to deal with this problem is by using soft sensors and evaluating their uncertainties. On the other hand, the advent of deep learning (DL) has been providing a powerful tool for the field of data-driven modeling. The DL presents a potential to improve the soft sensor reliability. However, the uncertainty identification of the soft sensors model is a known issue in the literature. In this scenario, this work presents a strategy to identify the uncertainty of DL models prediction based on a novel Monte Carlo uncertainties training strategy. The proposed methodology is applied to identify a Soft Sensor to provide a real-time prediction of the productivity of a chemical process. The results demonstrate that the proposed methodology can yield a soft sensor based on DL that provides reliable predictions, with precision being proven by its corresponding coverage region. [ABSTRACT FROM AUTHOR]

A misusage of machine learning (ML) strategies is usually observed in the process systems engineering literature. This issue is even more evident when dynamic identification is performed. The root of this problem is the gradient explode and vanishing issue related to the recurrent neural networks training. However, after the advent of deep learning, these issues were mitigated. Furthermore, the problem of data structuration is often overlooked during the machine learning model identification in this field. In this scenario, this work proposes a guideline for identifying ML models for the different applications in process systems engineering, which are usually for simulation or prediction purposes. While using the proposed guideline, the work also identifies a virtual analyzer for a pressure swing adsorption unit. In these types of adsorption separations, it is usual that the measurement of the main properties is not done online. Therefore, the virtual analyzer is another contribution of this manuscript. The overall results demonstrate that even though the test provides good performance during the ML model identification, its quality might degenerate over the application domain if the model application is overlooked. [ABSTRACT FROM AUTHOR]

This work presents a novel approach for multiobjective optimization problems, extending the concept of a Pareto front to a new idea of the Pareto region. This new concept provides all the points beyond the Pareto front, leading to the same optimal condition with statistical assurance. This region is built using a Fisher–Snedecor test over an augmented Lagragian function, for which deductions are proposed here. This test is meant to provide an approximated depiction of the feasible operation region while using meta-heuristic optimization results to extract this information. To do so, a Constrained Sliding Particle Swarm Optimizer (CSPSO) was applied to solve a series of four benchmarks and a case study. The proposed test analyzed the CSPSO results, and the novel Pareto regions were estimated. Over this Pareto region, a clustering strategy was also developed and applied to define sub-regions that prioritize one of the objectives and an intermediary region that provides a balance between objectives. This is a valuable tool in the context of process optimization, aiming at assertive decision-making purposes. As this is a novel concept, the only way to compare it was to draw the entire regions of the benchmark functions and compare them with the methodology result. The benchmark results demonstrated that the proposed method could efficiently portray the Pareto regions. Then, the optimization of a Pressure Swing Adsorption unit was performed using the proposed approach to provide a practical application of the methodology developed here. It was possible to build the Pareto region and its respective sub-regions, where each process performance parameter is prioritized. The results demonstrated that this methodology could be helpful in processes optimization and operation. It provides more flexibility and more profound knowledge of the system under evaluation. [ABSTRACT FROM AUTHOR]

The present work proposes a novel methodology for an optimization procedure extending the optimal point to an optimal area based on an uncertainty map of deterministic optimization. To do so, this work proposes the deductions of a likelihood-based test to draw confidence regions of population-based optimizations. A novel Constrained Sliding Particle Swarm Optimization algorithm is also proposed that can cope with the optimization procedures characterized by multi-local minima. There are two open issues in the optimization literature, uncertainty analysis of the deterministic optimization and application of meta-heuristic algorithms to solve multi-local minima problems. The proposed methodology was evaluated in a series of five benchmark tests. The results demonstrated that the methodology is able to identify all the local minima and the global one, if any. Moreover, it was able to draw the confidence regions of all minima found by the optimization algorithm, hence, extending the optimal point to an optimal region. Moreover, providing the set of decision variables that can give an optimal value, with statistical confidence. Finally, the methodology is evaluated to address a case study from chemical engineering; the optimization of a complex multifunctional process where separation and reaction are processed simultaneously, a true moving bed reactor. The method was able to efficiently identify the two possible optimal operating regions of this process. Therefore, proving the practical application of this methodology. [ABSTRACT FROM AUTHOR]