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We Need Better Benchmarks for Machine Learning in Drug Discovery
practicalcheminformatics.blogspot.com · 4,234 words · saved by 1 readers
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
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