Olexandr Isayev

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Justin S. Smith, Olexandr Isayev, Adrián E. Roitberg · Chemical Science · 2017 · 2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Less is more: Sampling chemical space with active learning

Justin S. Smith, Benjamin Nebgen, Nicholas Lubbers et al. · The Journal of Chemical Physics · 2018 · 846 citations · Full text

Computing, Chemistry, Computer Science +17

Universal fragment descriptors for predicting properties of inorganic crystals

Olexandr Isayev, Corey Oses, Cormac Toher et al. · Nature Communications · 2017 · 665 citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S. Smith, Benjamin Nebgen, R.I. Zubatyuk et al. · Nature Communications · 2019 · 655 citations · Full text

Natural Sciences, Chemistry, Materials Science +17

Best practices in machine learning for chemistry

Nongnuch Artrith, Keith T. Butler, François‐Xavier Coudert et al. · Nature Chemistry · 2021 · 477 citations · Full text

Natural Sciences, Chemistry, Computer Science +14