In this paper, the relatively new technique of Artificial Neural Networks (ANNs) has been investigated for use in forecasting short-term water demand. Other methods investigated for comparison purposes include regression and time series analysis. The data employed in this study consist of weekly water demand at the Indian Institute of Technology (IllJ Kanpur campus, and rainfall and maximum temperature from the City of Kanpur, India. The ANN models consistently outperformed the regression and time series models developed in this study. An average error in forecasting of 3.28 % was achieved from the best ANN model. It has been found that the water demand at IIT Kanpur is better correlated with the rainfall occurrence rather than the amount of rainfall.
An integrated ML-DFT methodology enables screening of inorganic halide perovskites for photovoltaic applications and thorough characterization of their surface structures. Glazer tilts make (110) the most stable surface.
Machine learning and data analytics are being increasingly used for quantitative structure property relation (QSPR) applications in the chemical domain where the traditional Edisonian approach towards knowledge-discovery have not been fruitful. The perception of odorant stimuli is one such application as olfaction is the least understood among all the other senses. In this study, we employ machine learning based algorithms and data analytics to address the efficacy of using a data-driven approach to predict the perceptual attributes of an odorant namely the odorant characters (OC) of “sweet” and “musky”. We first analyze a psychophysical dataset containing perceptual ratings of 55 subjects to reveal patterns in the ratings given by subjects. We then use the data to train several machine learning algorithms such as random forest, gradient boosting and support vector machine for prediction of the odor characters and report the structural features correlating well with the odor characters based on the optimal model. Furthermore, we analyze the impact of the data quality on the performance of the models by comparing the semantic descriptors generally associated with a given odorant to its perception by majority of the subjects. The study presents a methodology for developing models for odor perception and provides insights on the perception of odorants by untrained human subjects and the effect of the inherent bias in the perception data on the model performance. The models and methodology developed here could be used for predicting odor characters of new odorants.
The chemical industry is expanding its focus from process-centered products to product-centered products. Of these, consumer chemical products and other similar formulated products are especially ubiquitous. State of the art in the formulated product design relies heavily on experts and their expertise, leading to extended time to market and increased costs. The authors show that it is possible to construct a graph database of various details of products from textual sources, both offline and online. Similar to the “generate and test” approach, they propose that it is possible to generate feasible design variants of a given type of formulated product using the database so constructed. If they restrict the set of products that are applied to the skin, they propose to test the generated design variants using an in-silico model. Even though this chapter is an account of the work in progress, the authors believe the gains they can obtain from a readily accessible database and its integration with an in-silico model are substantial.
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