In this manuscript, we provide a structured and comprehensive overview of techniques to integrate machine learning with physics-based modeling. First, we provide a summary of application areas for which these approaches have been applied. Then, we describe classes of methodologies used to construct physics-guided machine learning models and hybrid physics-machine learning frameworks from a machine learning standpoint. With this foundation, we then provide a systematic organization of these existing techniques and discuss ideas for future research.

The adoption of artificial intelligence and machine learning technologies has never been more critical. Due to COVID-19, many organizations need to find a new way of working. Ensuring production rates are reliable, if not increased, while limiting the number of personnel - in some cases down to 50%. Many asset heavy industries, such as water, transportation & energy are considered critical infrastructure. Every effort needs to be made to maintain these.

Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved problem. Standard theoretical tools for this task are computationally expensive and at times inaccurate. Here we present an alternative approach utilizing machine learning for crystal structure prediction. We developed a tool called Crystal Structure Prediction Network (CRYSPNet) that can predict the Bravais lattice, space group, and lattice parameters of an inorganic material based only on its chemical composition. CRYSPNet consists of a series of neural network models, using as inputs predictors aggregating the properties of the elements constituting the compound. It was trained and validated on more than 100,000 entries from the Inorganic Crystal Structure Database. The tool demonstrates robust predictive capability and outperforms alternative strategies by a large margin. Made available to the public (at https://github.com/AuroraLHT/cryspnet), it can be used both as an independent prediction engine or as a method to generate candidate structures for further computational and/or experimental validation.

We have updated the free NIR-Predictor-Software Spectral Data format support list for many mobile and benchtop NIR Spectroscopy Sensors. Used in QualityControl for Food Fruits Milk Meat LINK CalibrationModel.com has changed the pricing structure and NIRS-Calibration licensing options (including new perpetual and unlimited systems).

We have updated the free NIR-Predictor-Software Spectral Data format support list for many mobile and benchtop NIR Spectroscopy Sensors. Used in QualityControl for Food Fruits Milk Meat LINK CalibrationModel.com has changed the pricing structure and NIRS-Calibration licensing options (including new perpetual and unlimited systems).

University of Arizona researchers are collaborating on an autonomous technology project that could prove autonomous vehicles can improve traffic flow and decrease fuel consumption. The project aims to demonstrate for the first time in real traffic that using intelligent control of a small number of connected and automated vehicles can improve the energy efficiency of all the vehicles by reducing traffic congestion, said Electrical and Computer Engineering (ECE) Professor Jonathan Sprinkle. "More and more passenger vehicles come with features that automate some driving tasks," Sprinkle said. "New advancements in machine learning are showing how small changes to those features can work to address societal-scale challenges, such as the amount of fuel spent while sitting in stop-and-go traffic during a daily commute." The project is being funded through a $3.5 million U.S. Department of Energy cooperative research project.

This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this first part, we describe a classification for discoveries of physical matter (molecules, materials, devices), processes, and models and how they are unified as search problems. We then introduce a set of questions and considerations relevant to assessing the extent of autonomy. Finally, we describe many case studies of discoveries accelerated by or resulting from computer assistance and automation from the domains of synthetic chemistry, drug discovery, inorganic chemistry, and materials science. These illustrate how rapid advancements in hardware automation and machine learning continue to transform the nature of experimentation and modelling. Part two reflects on these case studies and identifies a set of open challenges for the field.

Reverse Vending Machines (RVMs) are a proven instrument for facilitating closed-loop plastic packaging recycling. A good customer experience at the RVM is crucial for a further proliferation of this technology. Bin full events are the major reason for Reverse Vending Machine (RVM) downtime at the world leader in the RVM market. The paper at hand develops and evaluates an approach based on machine learning and statistical approximation to foresee bin full events and, thus increase uptime of RVMs. Our approach relies on forecasting the hourly time series of returned beverage containers at a given RVM. We contribute by developing and evaluating an approach for hourly forecasts in a retail setting - this combination of application domain and forecast granularity is novel. A trace-driven simulation confirms that the forecasting-based approach leads to less downtime and costs than naive emptying strategies.

Significant advances have been made in recent years on Natural Language Processing with machines surpassing human performance in many tasks, including but not limited to Question Answering. The majority of deep learning methods for Question Answering targets domains with large datasets and highly matured literature. The area of Nuclear and Atomic energy has largely remained unexplored in exploiting non-annotated data for driving industry viable applications. Due to lack of dataset, a new dataset was created from the 7000 research papers on nuclear domain. This paper contributes to research in understanding nuclear domain knowledge which is then evaluated on Nuclear Question Answering Dataset (NQuAD) created by nuclear domain experts as part of this research. NQuAD contains 612 questions developed on 181 paragraphs randomly selected from the IGCAR research paper corpus. In this paper, the Nuclear Bidirectional Encoder Representational Transformers (NukeBERT) is proposed, which incorporates a novel technique for building BERT vocabulary to make it suitable for tasks with less training data. The experiments evaluated on NQuAD revealed that NukeBERT was able to outperform BERT significantly, thus validating the adopted methodology. Training NukeBERT is computationally expensive and hence we will be open-sourcing the NukeBERT pretrained weights and NQuAD for fostering further research work in the nuclear domain.

The technological progress over the past decades has made it possible to generate, to collect, and to store new intraday high-frequency time series datasets that are widely available along with the "old" low-frequency data. Indeed, the economic activity occurs in real time and the economic and financial transactions are frequently recorded instantaneously, while the traditional time series data are available at a quarterly, monthly, or sometimes daily frequencies. Ignoring the high-frequency nature of the data leads to the loss of the information through the temporal aggregation and makes it impossible to quantify the economic activity in real time. At the same time, combining the low and the high-frequency datasets allows obtaining more refined measures of the economic activity that can be used subsequently to inform market participants and to guide policies. In this paper, we introduce a novel high-dimensional mixed-frequency instrumental variable (IV) regression suitable for the datasets recorded at different frequencies. The model connects a low-frequency dependent variable to endogenous covariates sampled from a continuous-time stochastic process. Alternatively, the regressor might be sampled from a continuous-space stochastic process encountered in the spatial data analysis or any other stochastic process indexed by the continuum. This leads to the high-dimensional IV regression with a large number of endogenous regressors.