Using molecular simulation for adsorbent screening is computationally expensive and thus prohibitive to materials discovery. Machine learning (ML) algorithms trained on fundamental material properties can potentially provide quick and accurate methods for screening purposes. Prior efforts have focused on structural descriptors for use with ML. In this work, the use of chemical descriptors, in addition to structural descriptors, was introduced for adsorption analysis. Evaluation of structural and chemical descriptors coupled with various ML algorithms, including decision tree, Poisson regression, support vector machine and random forest, were carried out to predict methane uptake on hypothetical metal organic frameworks. To highlight their predictive capabilities, ML models were trained on 8% of a data set consisting of 130,398 MOFs and then tested on the remaining 92% to predict methane adsorption capacities. When structural and chemical descriptors were jointly used as ML input, the random forest model with 10-fold cross validation proved to be superior to the other ML approaches, with an R of 0.98 and a mean absolute percent error of about 7%. The training and prediction using the random forest algorithm for adsorption capacity estimation of all 130,398 MOFs took approximately 2 h on a single personal computer, several orders of magnitude faster than actual molecular simulations on high-performance computing clusters.

This paper introduces new developments in an outage prediction model (OPM) for an electric distribution network in the Northeastern United States and assesses their significance to the OPM performance. The OPM uses regression tree models fed by numerical weather prediction outputs, spatially distributed information on soil, vegetation, electric utility assets, and historical power outage data to forecast the number and spatial distribution of outages across the power distribution grid. New modules introduced hereby consist in 1) a storm classifier based on weather variables; 2) a multimodel optimization of regression tree output; and 3) a post-processing routine for more accurately describing tree-leaf conditions. Model implementations are tested through leave-one-storm-out cross-validations performed on 120 storms of varying intensity and characteristics. The results show that the median absolute percentage error of the new OPM version decreased from 130% to 59% for outage predictions at the service territory level, and the OPM skills for operational forecasts are consistent with the skills based on historical storm analyses. INDEX TERMS Power distribution, extreme events, machine learning, numerical weather predictions, power outage prediction.

The interaction of severe weather, overhead lines and surrounding trees is the leading cause of outages to electric distribution networks in forested areas. In this paper, we show how utility-specific infrastructure and land cover data, aggregated around overhead lines, can improve outage predictions for Eversource Energy (formerly Connecticut Light and Power), the largest electric utility in Connecticut. Eighty-nine storms from different seasons (cold weather, warm weather, transition months) in the period 2005-2014, representing varying types (thunderstorms, blizzards, nor'easters, hurricanes) and outage severity, were simulated using the Weather Research and Forecasting (WRF) atmospheric model. WRF simulations were joined with utility outage data to calibrate four types of models: a decision tree (DT), random forest (RF), boosted gradient tree (BT) and an ensemble (ENS) decision tree regression that combined predictions from DT, RF and BT. The study shows that the ENS model forced with weather, infrastructure and land cover data was superior to the other models we evaluated, especially in terms of predicting the spatial distribution of outages. This framework could be used for predicting outages to other types of critical infrastructure networks with benefits for emergency-preparedness functions in terms of equipment staging and resource allocation.

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This article compares two nonparametric tree-based models, quantile regression forests (QRF) and Bayesian additive regression trees (BART), for predicting storm outages on an electric distribution network in Connecticut, USA. We evaluated point estimates and prediction intervals of outage predictions for both models using high-resolution weather, infrastructure, and land use data for 89 storm events (including hurricanes, blizzards, and thunderstorms). We found that spatially BART predicted more accurate point estimates than QRF. However, QRF produced better prediction intervals for high spatial resolutions (2-km grid cells and towns), while BART predictions aggregated to coarser resolutions (divisions and service territory) more effectively. We also found that the predictive accuracy was dependent on the season (e.g., tree-leaf condition, storm characteristics), and that the predictions were most accurate for winter storms. Given the merits of each individual model, we suggest that BART and QRF be implemented together to show the complete picture of a storm's potential impact on the electric distribution network, which would allow for a utility to make better decisions about allocating prestorm resources.