Included with this article you will find supplementary materials in the form of a PDF with human readable figures and tables and a compressed file with machine readable data and analysis scripts. In the PDF we provide equations for computing macroscopic equilibrium constants K a1 , K a2 , and K a3 for a triprotic molecule along with the corresponding thermodynamic cycle similar to the one in Figure . Here, we also provide statistics from our cross-validation with our training set and a comparison plot for our internal test set. Also included there is a full list of all microscopic and macroscopic pK a s our model predicts for all 24 SAMPL6 molecules. In the electronic materials we include the prediction files we submitted for type I and type III, along with all the analysis scripts we used to generate data and figures provided here. For analysis of all SAMPL6 submissions and details on the experimental data see the GitHub repository provided by challenge organizers (github.com/MobleyLab/SAMPL6).