Even More Thoughts on ML Method Comparisons
Introduction A few things motivated this post. Some recent discussions about the virtues of LightGBM vs XGBoost Posts on TabPFN by Jonathan Swain and Chris Swain The release of Osmordred by Guillaume Godin With new methods and descriptor calculation tools emerging in the blogosphere, I wanted to compare a few of them to see if they would be useful in my work. Readers of this blog know that I'm passionate about using appropriate statistical tests when comparing machine learning methods. At the end of last year, a few of us wrote a preprint titled " Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery ," which outlines statistical tests for method comparison. I'm pleased with what we wrote, but I'm still searching for better ways to visualize the model comparisons. In this post, I'll showcase a few tools I've recently come across and how these tools can be used to visualize ML model performance. T...