8 citations · 9 across the 5 of their papers we have counts for
3 papers · 1 filter
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery
Ya Ju Fan, Jonathan E. Allen, Kevin S. McLoughlin +4
Neural Network (NN) models provide potential to speed up the drug discovery process and reduce its failure rates. The success of NN models require uncertainty quantification (UQ) a…
Identifying Orientation-specific Lipid-protein Fingerprints using Deep Learning
Fikret Aydin, Konstantia Georgouli, Gautham Dharuman +5
Improved understanding of the relation between the behavior of RAS and RAF proteins and the local lipid environment in the cell membrane is critical for getting insights into the m…
Emerging Patterns in the Continuum Representation of Protein-Lipid Fingerprints
Konstantia Georgouli, Helgi I Ingólfsson, Fikret Aydin +4
Capturing intricate biological phenomena often requires multiscale modeling where coarse and inexpensive models are developed using limited components of expensive and high-fidelit…