Machine Learning (ML) techniques are encountered nowadays across disciplines, from social sciences, through natural sciences to engineering. However, teaching ML is a daunting task. Aside from the methodological complexity of ML algorithms, both with respect to theory and implementation, the interdisciplinary and empirical nature of the field need to be taken into consideration. This paper introduces the MachineLearnAthon format, an innovative didactic concept designed to be inclusive for students of different disciplines with heterogeneous levels of mathematics, programming, and domain expertise. The format is grounded in a systematic literature review and the didactic principles action orientation, constructivism, and problem orientation. At the heart of the concept lie ML challenges, which make use of industrial data sets to solve real-world problems. Micro-lectures enable students to learn about ML concepts and algorithms, and associated risks. They cover the entire ML pipeline, promoting data literacy and practical skills, from data preparation, through deployment, to evaluation.

The estimation of polymer properties is of crucial importance in many domains such as energy, healthcare, and packaging. Recently, graph neural networks (GNNs) have shown promising results for the prediction of polymer properties based on supervised learning. However, the training of GNNs in a supervised learning task demands a huge amount of polymer property data that is time-consuming and computationally/experimentally expensive to obtain. Self-supervised learning offers great potential to reduce this data demand through pre-training the GNNs on polymer structure data only. These pre-trained GNNs can then be fine-tuned on the supervised property prediction task using a much smaller labeled dataset. We propose to leverage self-supervised learning techniques in GNNs for the prediction of polymer properties. We employ a recent polymer graph representation that includes essential features of polymers, such as monomer combinations, stochastic chain architecture, and monomer stoichiometry, and process the polymer graphs through a tailored GNN architecture. We investigate three self-supervised learning setups: (i) node- and edge-level pre-training, (ii) graph-level pre-training, and (iii) ensembled node-, edge- & graph-level pre-training. We additionally explore three different transfer strategies of fully connected layers with the GNN architecture. Our results indicate that the ensemble node-, edge- & graph-level self-supervised learning with all layers transferred depicts the best performance across dataset size. In scarce data scenarios, it decreases the root mean square errors by 28.39% and 19.09% for the prediction of electron affinity and ionization potential compared to supervised learning without the pre-training task.

The transformation toward renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches. Recently, deep reinforcement learning (RL), a subclass of machine learning, has shown the potential to solve complex decision-making problems and aid sustainable process design. However, its suitability in static process design still needs to be examined. We discuss the advantages and disadvantages of RL for process design. Then, we survey state-of-the-art research through three major elements: (1) information representation, (2) agent architecture, and (3) environment and reward. Moreover, we discuss perspectives on underlying challenges and promising future works to unfold the full potential of RL for process design in chemical engineering.

Process design is a creative task that is currently performed manually by engineers. Artificial intelligence provides new potential to facilitate process design. Specifically, reinforcement learning (RL) has shown some success in automating process design by integrating data-driven models that learn to build process flowsheets with process simulation in an iterative design process. However, one major challenge in the learning process is that the RL agent demands numerous process simulations in rigorous process simulators, thereby requiring long simulation times and expensive computational power. Therefore, typically short-cut simulation methods are employed to accelerate the learning process. Short-cut methods can, however, lead to inaccurate results. We thus propose to utilize transfer learning for process design with RL in combination with rigorous simulation methods. Transfer learning is an established approach from machine learning that stores knowledge gained while solving one problem and reuses this information on a different target domain. We integrate transfer learning in our RL framework for process design and apply it to an illustrative case study comprising equilibrium reactions, azeotropic separation, and recycles, our method can design economically feasible flowsheets with stable interaction with DWSIM. Our results show that transfer learning enables RL to economically design feasible flowsheets with DWSIM, resulting in a flowsheet with an 8% higher revenue. And the learning time can be reduced by a factor of 2.

Flowsheets are the most important building blocks to define and communicate the structure of chemical processes. Gaining access to large data sets of machine-readable chemical flowsheets could significantly enhance process synthesis through artificial intelligence. A large number of these flowsheets are publicly available in the scientific literature and patents but hidden among innumerable other figures. Therefore, an automatic program is needed to recognize flowsheets. In this paper, we present a deep convolutional neural network (CNN) that can identify flowsheets within images from literature. We use a transfer learning approach to initialize the CNN's parameter. The CNN reaches an accuracy of 97.9% on an independent test set. The presented algorithm can be combined with publication mining algorithms to enable an autonomous flowsheet mining. This will eventually result in big chemical process databases.

Process synthesis experiences a disruptive transformation accelerated by artificial intelligence. We propose a reinforcement learning algorithm for chemical process design based on a state-of-the-art actor-critic logic. Our proposed algorithm represents chemical processes as graphs and uses graph convolutional neural networks to learn from process graphs. In particular, the graph neural networks are implemented within the agent architecture to process the states and make decisions. We implement a hierarchical and hybrid decision-making process to generate flowsheets, where unit operations are placed iteratively as discrete decisions and corresponding design variables are selected as continuous decisions. We demonstrate the potential of our method to design economically viable flowsheets in an illustrative case study comprising equilibrium reactions, azeotropic separation, and recycles. The results show quick learning in discrete, continuous, and hybrid action spaces. The method is predestined to include large action-state spaces and an interface to process simulators in future research.