Stan and BART for Causal Inference: Estimating Heterogeneous Treatment Effects Using the Power of Stan and the Flexibility of Machine Learning.

A wide range of machine-learning-based approaches have been developed in the past decade, increasing our ability to accurately model nonlinear and nonadditive response surfaces. This has improved performance for inferential tasks such as estimating average treatment effects in situations where standard parametric models may not fit the data well. These methods have also shown promise for the related task of identifying heterogeneous treatment effects. However, the estimation of both overall and heterogeneous treatment effects can be hampered when data are structured within groups if we fail to correctly model the dependence between observations. Most machine learning methods do not readily accommodate such structure. This paper introduces a new algorithm, stan4bart, that combines the flexibility of Bayesian Additive Regression Trees (BART) for fitting nonlinear response surfaces with the computational and statistical efficiencies of using Stan for the parametric components of the model. We demonstrate how stan4bart can be used to estimate average, subgroup, and individual-level treatment effects with stronger performance than other flexible approaches that ignore the multilevel structure of the data as well as multilevel approaches that have strict parametric forms.

Computational Ranking of Yerba Mate Small Molecules Based on Their Predicted Contribution to Antibacterial Activity against Methicillin-Resistant Staphylococcus aureus.

The aqueous extract of yerba mate, a South American tea beverage made from Ilex paraguariensis leaves, has demonstrated bactericidal and inhibitory activity against bacterial pathogens, including methicillin-resistant Staphylococcus aureus (MRSA). The gas chromatography-mass spectrometry (GC-MS) analysis of two unique fractions of yerba mate aqueous extract revealed 8 identifiable small molecules in those fractions with antimicrobial activity. For a more comprehensive analysis, a data analysis pipeline was assembled to prioritize compounds for antimicrobial testing against both MRSA and methicillin-sensitive S. aureus using forty-two unique fractions of the tea extract that were generated in duplicate, assayed for activity, and analyzed with GC-MS. As validation of our automated analysis, we checked our predicted active compounds for activity in literature references and used authentic standards to test for antimicrobial activity. 3,4-dihydroxybenzaldehyde showed the most antibacterial activity against MRSA at low concentrations in our bioassays. In addition, quinic acid and quercetin were identified using random forests analysis and 5-hydroxy pipecolic acid was identified using linear discriminant analysis. We also generated a ranked list of unidentified compounds that may contribute to the antimicrobial activity of yerba mate against MRSA. Here we utilized GC-MS data to implement an automated analysis that resulted in a ranked list of compounds that likely contribute to the antimicrobial activity of aqueous yerba mate extract against MRSA.