263 citations
- BNP Paribas (France)FR1 paper
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2 papers
physics.comp-ph2020★ 24 cited
A community-powered search of machine learning strategy space to find NMR property prediction models
Lars A. Bratholm, Will Gerrard, Brandon Anderson +26
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML st…
q-bio.QM2017★ 263 cited
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…