341 citations · 397 across the 4 of their papers we have counts for
4 papers
MolecularRNN: Generating realistic molecular graphs with optimized properties
Mariya Popova, Mykhailo Shvets, Junier Oliva +1
Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that woul…
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
Eric Gossett, Cormac Toher, Corey Oses +8
Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a p…
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning…