2 papers
q-bio.QM2017
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization
Izhar Wallach, Abraham Heifets
Undetected overfitting can occur when there are significant redundancies between training and validation data. We describe AVE, a new measure of training-validation redundancy for…
cs.LG2015
AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery
Izhar Wallach, Michael Dzamba, Abraham Heifets
Deep convolutional neural networks comprise a subclass of deep neural networks (DNN) with a constrained architecture that leverages the spatial and temporal structure of the domain…