BioinformaticsBioinformaticsPeer-reviewed
Robustly interrogating machine learning based scoring functions: what are they learning?
Guy Durant, Fergus Boyles, Kristian Birchall…·Charlotte Mary Deane
This study evaluates machine learning-based scoring functions by comparing them to baseline models that only learn dataset biases, revealing that the MLBSFs primarily capture biases rather than generalizable physics knowledge.
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