2 papers
physics.chem-ph2019
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space
James M. Stevenson, Leif D. Jacobson, Yutong Zhao +5
We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL…
cs.LG2018
Molecular Structure Extraction From Documents Using Deep Learning
Joshua Staker, Kyle Marshall, Robert Abel +1
Chemical structure extraction from documents remains a hard problem due to both false positive identification of structures during segmentation and errors in the predicted structur…