S. Joshua Swamidass, MD PhD

Update: Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network

This is a minor update to figure 10 in a recently published paper: Original Paper.

The revised figure displays both the RMSE between each method and perfectly scaled prediction, and the R2 values for the Pearson correlation of the best-file line for that method. As measured by RMSE, the three methods have the same relative value as in the original figure, but we believe this revised figure more accurately measures performance.