摘要：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.
其他摘要：Abstract 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.
