Olexandr Isayev

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Jerzy Leszczynski, Roman Zubatyuk, Justin S Smith, 2018, Science Advances.

QSAR without borders.

Artem Cherkasov, Tudor I. Oprea, Jürgen Bajorath, 2020, Chemical Society reviews.

Universal fragment descriptors for predicting properties of inorganic crystals

Cormac Toher, Corey Oses, Stefano Curtarolo, 2016, Nature Communications.

Transforming Computational Drug Discovery with Machine Learning and AI.

Olexandr Isayev, Adrian E Roitberg, Justin S Smith, 2018, ACS medicinal chemistry letters.

AFLOW-ML: A RESTful API for machine-learning predictions of materials properties

Cormac Toher, Corey Oses, Stefano Curtarolo, 2017, Computational Materials Science.

Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints

Corey Oses, Stefano Curtarolo, Olexandr Isayev, 2014, 1412.4096.

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches

Joseph G. Shapter, David A. Winkler, Michael J. Ford, 2018, Advanced Theory and Simulations.

Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides

Alexander Tropsha, Olexandr Isayev, Sherif Farag, 2019, Bioinform..