Ed's Big Plans

Computing for Science and Awesome

Meeting with Chris

without comments

Brief: Met with Chris last week. Chris finished with the convergence tests and some cross validation sets on his descriptors and recommended his own design for 80/20 prediction tests… Meanwhile, I’ve updated the InChI grammar used for the NGN to work with the new data, and have set up experiments to run convergence tests using the SMILES-NGN and InChI-NGN on the eight possible QSAR datasets on SharcNet (16 processes total)… Next on the list– create a script to evaluate his preliminary cross validation experiments (based on Neural Network predicted vs. target values) and provide instructions for running the convergence tests with my NGN software… Will need to pull up an old nugget.py to wrap the convergence test (current one doesn’t halt and always runs 100 trials).

Soon: Port everything to Ubuntu Linux so that we can maintain compatibility without further porting care of Sun Virtualbox VM… Meeting again tomorrow…