Ab Initio Wave Functions with DNNs: How Far Could They Go?A guest post by former Pande Group Member Anton Sinitskiy, now working at Pfizer.Oct 4, 2019Oct 4, 2019
Step Change Improvement in Molecular Property Prediction with PotentialNetTL;DR: Pande Lab in collaboration with Merck shows marked increase in ADMET Prediction accuracy with PotentialNetMar 31, 20192Mar 31, 20192
Some dangers of label normalization in MLRecently, we received feedback on the failure of MoleculeNet code to correctly perform on the qm7 dataset with the ANI-1 model. After…May 31, 2018May 31, 2018
AI for Drug Discovery in Two StoriesPost by Pande Lab member Evan N. FeinbergMar 14, 20181Mar 14, 20181
Using computational methods to connect the experimental dotsPost by Pande Lab members Keri McKiernan and Brooke HusicOct 6, 2017Oct 6, 2017
Conformational dynamics of CLN025 foldingPost by Pande Lab members Keri McKiernan and Brooke HusicSep 15, 2017Sep 15, 2017
Published inTowards Data ScienceTensorflow RMSD: Using Tensorflow for things it was not designed to doPost by Matthew Harrigan. Check out the code and report issues on GitHub.May 18, 2017May 18, 2017
Gating of the TREK-2 ion channelPost by Pande Lab member Keri McKiernan (kmckiern)Apr 11, 2017Apr 11, 2017
New Paper: Computational Study of a Brain ProteinPost from Pande Lab member Dr. Anton SinitskiyApr 10, 2017Apr 10, 2017
New Pande Lab BlogThere are already two blogs to which we contribute, namely the Folding@home Blog and the Omina Blog, so why would we ever start a new one…Apr 10, 2017Apr 10, 2017
