Dataset Information

Predicting residential structures from open source remotely enumerated data using machine learning.

ABSTRACT: Having accurate maps depicting the locations of residential buildings across a region benefits a range of sectors. This is particularly true for public health programs focused on delivering services at the household level, such as indoor residual spraying with insecticide to help prevent malaria. While open source data from OpenStreetMap (OSM) depicting the locations and shapes of buildings is rapidly improving in terms of quality and completeness globally, even in settings where all buildings have been mapped, information on whether these buildings are residential, commercial or another type is often only available for a small subset. Using OSM building data from Botswana and Swaziland, we identified buildings for which 'type' was indicated, generated via on the ground observations, and classified these into two classes, "sprayable" and "not-sprayable". Ensemble machine learning, using building characteristics such as size, shape and proximity to neighbouring features, was then used to form a model to predict which of these 2 classes every building in these two countries fell into. Results show that an ensemble machine learning approach performed marginally, but statistically, better than the best individual model and that using this ensemble model we were able to correctly classify >86% (using independent test data) of structures correctly as sprayable and not-sprayable across both countries.

SUBMITTER: Sturrock HJW

PROVIDER: S-EPMC6150517 | biostudies-other | 2018

REPOSITORIES: biostudies-other

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Predicting residential structures from open source remotely enumerated data using machine learning.

Sturrock Hugh J W HJW Woolheater Katelyn K Bennett Adam F AF Andrade-Pacheco Ricardo R Midekisa Alemayehu A

PloS one 20180921 9

Having accurate maps depicting the locations of residential buildings across a region benefits a range of sectors. This is particularly true for public health programs focused on delivering services at the household level, such as indoor residual spraying with insecticide to help prevent malaria. While open source data from OpenStreetMap (OSM) depicting the locations and shapes of buildings is rapidly improving in terms of quality and completeness globally, even in settings where all buildings h ...[more]

PMID: 30240429

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Project description:BackgroundThe logarithmic acid dissociation constant pKa reflects the ionization of a chemical, which affects lipophilicity, solubility, protein binding, and ability to pass through the plasma membrane. Thus, pKa affects chemical absorption, distribution, metabolism, excretion, and toxicity properties. Multiple proprietary software packages exist for the prediction of pKa, but to the best of our knowledge no free and open-source programs exist for this purpose. Using a freely available data set and three machine learning approaches, we developed open-source models for pKa prediction.MethodsThe experimental strongest acidic and strongest basic pKa values in water for 7912 chemicals were obtained from DataWarrior, a freely available software package. Chemical structures were curated and standardized for quantitative structure-activity relationship (QSAR) modeling using KNIME, and a subset comprising 79% of the initial set was used for modeling. To evaluate different approaches to modeling, several datasets were constructed based on different processing of chemical structures with acidic and/or basic pKas. Continuous molecular descriptors, binary fingerprints, and fragment counts were generated using PaDEL, and pKa prediction models were created using three machine learning methods, (1) support vector machines (SVM) combined with k-nearest neighbors (kNN), (2) extreme gradient boosting (XGB) and (3) deep neural networks (DNN).ResultsThe three methods delivered comparable performances on the training and test sets with a root-mean-squared error (RMSE) around 1.5 and a coefficient of determination (R2) around 0.80. Two commercial pKa predictors from ACD/Labs and ChemAxon were used to benchmark the three best models developed in this work, and performance of our models compared favorably to the commercial products.ConclusionsThis work provides multiple QSAR models to predict the strongest acidic and strongest basic pKas of chemicals, built using publicly available data, and provided as free and open-source software on GitHub.

Dataset Information

Predicting residential structures from open source remotely enumerated data using machine learning.

Publications

Predicting residential structures from open source remotely enumerated data using machine learning.

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