Showing results (1-10 of 874) with videos related to
Sort By:
Pageof 88
Scientific Data|December 20, 2017
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic moleculesJustin S Smith, Olexandr Isayev, Adrian E RoitbergACS Medicinal Chemistry Letters|November 16, 2018
Transforming Computational Drug Discovery with Machine Learning and AIJustin S Smith, Adrian E Roitberg, Olexandr IsayevJournal of Chemical Information and Modeling|June 23, 2020
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network PotentialsXiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, et al.The Journal of Chemical Physics|July 2, 2018
Less is more: Sampling chemical space with active learningJustin S Smith, Ben Nebgen, Nicholas Lubbers, et al.Journal of Chemical Theory and Computation|June 17, 2020
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and HalogensChristian Devereux, Justin S Smith, Kate K Huddleston, et al.Scientific Data|May 3, 2020
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for moleculesJustin S Smith, Roman Zubatyuk, Benjamin Nebgen, et al.Annual Review of Physical Chemistry|June 28, 2024
Machine Learning of Reactive PotentialsYinuo Yang, Shuhao Zhang, Kavindri D Ranasinghe, et al.Nature Communications|July 3, 2019
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learningJustin S Smith, Benjamin T Nebgen, Roman Zubatyuk, et al.Journal of Chemical Theory and Computation|August 2, 2018
Transferable Dynamic Molecular Charge Assignment Using Deep Neural NetworksBenjamin Nebgen, Nicholas Lubbers, Justin S Smith, et al.The Journal of Physical Chemistry Letters|July 25, 2018
Discovering a Transferable Charge Assignment Model Using Machine LearningAndrew E Sifain, Nicholas Lubbers, Benjamin T Nebgen, et al.Pageof 88