We Need Better Benchmarks for Machine Learning in Drug Discovery

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Most papers describing new methods for machine learning (ML) in drug discovery report some sort of benchmark comparing their algorithm and/o...

We Need Better Benchmarks for Machine Learning in Drug Discovery Get link Facebook X Pinterest Email Other Apps August 03, 2023 Most papers describing new methods for machine learning (ML) in drug discovery report some sort of benchmark comparing their algorithm and/or molecular representation with the current state of the art. In the past, I’ve written extensively about statistics and how methods should be compared . In this post, I’d like to focus instead on the datasets we use to benchmark and compare methods. Many papers I’ve read recently use the MoleculeNet dataset, rel

We Need Better Benchmarks for Machine Learning in Drug Discovery

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