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Journal of Chemical Information and Modeling|September 3, 2025
All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric ModelsPolina Avdiunina, Shamieraah Jamal, Filipp Gusev, et al.Journal of Chemical Information and Modeling|January 4, 2021
OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug DesignMaria Korshunova, Boris Ginsburg, Alexander Tropsha, et al.Journal of Chemical Information and Modeling|September 16, 2022
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network PotentialsZhen Liu, Tetiana Zubatiuk, Adrian Roitberg, et al.The Journal of Physical Chemistry. B|August 9, 2008
Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20Olexandr Isayev, Leonid Gorb, Mo Qasim, et al.The Journal of Physical Chemistry. A|April 20, 2007
Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory studyOlexandr Isayev, Leonid Gorb, Igor Zilberberg, et al.Science Advances|August 27, 2019
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural networkRoman Zubatyuk, Justin S Smith, Jerzy Leszczynski, et al.Journal of Chemical Theory and Computation|October 9, 2025
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network PotentialsNicholas Casetti, Dylan Anstine, Olexandr Isayev, et al.Faraday Discussions|July 21, 2018
Materials discovery by chemical analogy: role of oxidation states in structure predictionDaniel W Davies, Keith T Butler, Olexandr Isayev, et al.Journal of Chemical Theory and Computation|April 24, 2025
ANI-1xBB: An ANI-Based Reactive Potential for Small Organic MoleculesShuhao Zhang, Roman Zubatyuk, Yinuo Yang, et al.Digital Discovery|October 17, 2025
GEOM-drugs revisited: toward more chemically accurate benchmarks for 3D molecule generationFilipp Nikitin, Ian Dunn, David Ryan Koes, et al.Pageof 10