papers
Publications (10)
cond-mat.mtrl-sci2017
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
cond-mat.mtrl-sci2017
AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
Eric Gossett, Cormac Toher, Corey Oses +8
cond-mat.mtrl-sci2014
Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints
Olexandr Isayev, Denis Fourches, Eugene N. Muratov +4
cs.AI2018
Deep Reinforcement Learning for De-Novo Drug Design
Mariya Popova, Olexandr Isayev, Alexander Tropsha
physics.chem-ph2017
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
physics.chem-ph2018
Transferable Molecular Charge Assignment Using Deep Neural Networks
Ben Nebgen, Nick Lubbers, Justin S. Smith +6
cond-mat.mtrl-sci2017
Universal Fragment Descriptors for Predicting Electronic Properties of Inorganic Crystals
Olexandr Isayev, Corey Oses, Cormac Toher +3
physics.comp-ph2018
Less is more: sampling chemical space with active learning
Justin S. Smith, Ben Nebgen, Nicholas Lubbers +2
physics.chem-ph2017
ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
cs.LG2019
MolecularRNN: Generating realistic molecular graphs with optimized properties
Mariya Popova, Mykhailo Shvets, Junier Oliva +1