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 … Continue Reading ››

Round up of Recently Published Papers

Over the last several months we have published several papers. In the coming weeks, I will be posting abstracts and additional information for each of these papers. In the meantime, here are the citations of those that have hit print.

The Current Group

Postdoctoral Researchers

  • Jed Zaretzki
  • Wee Kiang (starting in February 2013)

Scientific Programmers

  • Michael Browning (Musician)
  • Matthew Matlock

Past Members

  • Brian Chen, PhD Student at Washington University (2011-2012, Programmer)
  • Brad Calhoun, Software Programmer at Garmin (2010-2012, Programmer)
  • Constantino Schillebeeckx, Photographer (2011-2012, Programmer)
  • CJ Carey, PhD Student at University … Continue Reading ››

computation at the intersection of medicine, biology and chemistry.