Collaborating Authors

Forecasting Industrial Aging Processes with Machine Learning Methods Machine Learning

By accurately predicting industrial aging processes (IAPs), it is possible to schedule maintenance events further in advance, thereby ensuring a cost-efficient and reliable operation of the plant. So far, these degradation processes were usually described by mechanistic models or simple empirical prediction models. In this paper, we evaluate a wider range of data-driven models for this task, comparing some traditional stateless models (linear and kernel ridge regression, feed-forward neural networks) to more complex recurrent neural networks (echo state networks and LSTMs). To examine how much historical data is needed to train each of the models, we first examine their performance on a synthetic dataset with known dynamics. Next, the models are tested on real-world data from a large scale chemical plant. Our results show that LSTMs produce near perfect predictions when trained on a large enough dataset, while linear models may generalize better given small datasets with changing conditions.

Headlines for the Next 50 Years : Plastics Technology

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As micro-molding gives way to "nano-molding," processors will need creative answers to the problems of handling flyspeck-sized parts. Farms may replace oil wells as the source of new plastics. Biopolymers made from cornstarch or other renewable feedstocks will supple-ment petrochemical-derived polymers in a wide range of applications. What if you could change the color of every part right at the machine? Instant color changes may be part of the coming era of "mass customization." New methods of polymer production will allow custom materials to be "programmed" for individual applications. Say Hello to Nano Molding The new frontier of injection molding is "shrinking," says Carl Schiffer, managing partner at Dr. Boy GmbH in Germany. Miniaturization in electronic and medical parts will help push today's micro-molding toward "nano"-size parts. Machinery will need to evolve to meet the "nano" challenge. Shot sizes must become smaller, and screw diameters are already shrinking from the standard lower limit of 14 mm.

Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy Machine Learning

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts for each retrosynthetic step. We introduce new metrics (coverage, class diversity, round-trip accuracy and Jensen-Shannon divergence) to evaluate the single-step retrosynthetic models, using the forward prediction and a reaction classification model always based on the transformer architecture. The hypergraph is constructed on the fly, and the nodes are filtered and further expanded based on a Bayesian-like probability. We critically assessed the end-to-end framework with several retrosynthesis examples from literature and academic exams. Overall, the frameworks has a very good performance with few weaknesses due to the bias induced during the training process. The use of the newly introduced metrics opens up the possibility to optimize entire retrosynthetic frameworks through focusing on the performance of the single-step model only.

Machine learning enables polymer cloud-point engineering via inverse design Machine Learning

Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a range of molecular masses, we achieve an accuracy of 4 {\deg}C root mean squared error (RMSE) in a temperature range of 24-90 {\deg}C, employing gradient boosting with decision trees. The RMSE is >3x better than linear and polynomial regression. We perform inverse design via particle-swarm optimization, predicting and synthesizing 17 polymers with constrained design at 4 target cloud points from 37 to 80 {\deg}C. Our approach challenges the status quo in polymer design with a machine learning algorithm, that is capable of fast and systematic discovery of new polymers.