Exploring the Potential of Adaptive, Local Machine Learning in Comparison to the Prediction Performance of Global Models: A Case Study from Bayer’s Caco‑2 Permeability Database - Steinbauer, Frank Filip; Lehr, Thorsten; Reichel, Andreas (Journal of chemical information and modeling, 2024)
Keywords: Adaptive algorithms; Algorithms; Caco-2 Cells; Databases, Factual; Humans; Machine Learning; Machine Learning and Deep Learning; Molecular properties; Parameterization; Permeability; Smart structures