Showing results (61-70 of 93) with videos related to
Sort By:
Pageof 10
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.ACS Applied Materials & Interfaces|December 20, 2021
Incorporating Flexibility Effects into Metal-Organic Framework Adsorption Simulations Using Different ModelsZhenzi Yu, Dylan M Anstine, Salah Eddine Boulfelfel, et al.Scientific Data|March 20, 2023
Comprehensive exploration of graphically defined reaction spacesQiyuan Zhao, Sai Mahit Vaddadi, Michael Woulfe, 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.Chemical Science|May 26, 2023
Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effectsThéo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua, et al.Journal of the American Chemical Society|July 25, 2024
Discovery of Crystallizable Organic Semiconductors with Machine LearningHolly M Johnson, Filipp Gusev, Jordan T Dull, et al.Chemical Science|June 14, 2024
In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulationsEvgeny Gutkin, Filipp Gusev, Francesco Gentile, et al.Chemical Science|July 13, 2026
Machine learning-accelerated screening of hydroquinone analogs for proton-coupled electron transferRajdeep Sarma, Yiwen Wang, David D Hebert, et al.Journal of the American Chemical Society|October 12, 2021
Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer SynthesisMarcus Reis, Filipp Gusev, Nicholas G Taylor, et al.The Journal of Chemical Physics|July 9, 2021
Machine learned Hückel theory: Interfacing physics and deep neural networksTetiana Zubatiuk, Benjamin Nebgen, Nicholas Lubbers, et al.Pageof 10