Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets - Wu, Zhenxing; Zhu, Minfeng; Kang, Yu; Leung, Elaine Lai-Han; Lei, Tailong; Shen, Chao; Jiang, Dejun; Wang, Zhe; Cao, Dongsheng; Hou, Tingjun (Briefings in bioinformatics, 2021)
Keywords: Algorithms; Artificial neural networks; Computer applications; Datasets; Gaussian process; Learning algorithms; Learning theory; Least squares method; Linear functions; Machine learning; Neural networks; Physicochemical properties; Predictions; Principal components analysis; Radial basis function; Regression analysis; Spline functions; Structure-activity relationships; Support vector machines; Toxicity; ensemble learning; support vector machine; machine learning; QSAR; XGBoost