Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles

por Habib, Adela, Lubbers, Nicholas, Tretiak, Sergei, Nebgen, Benjamin
Publicado 2023

Teaching a neural network to attach and detach electrons from molecules

por Zubatyuk, Roman, Smith, Justin S., Nebgen, Benjamin T., Tretiak, Sergei, Isayev, Olexandr
Publicado 2021

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

por Zhou, Guoqing, Lubbers, Nicholas, Barros, Kipton, Tretiak, Sergei, Nebgen, Benjamin
Publicado 2022

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

por Smith, Justin S., Zubatyuk, Roman, Nebgen, Benjamin, Lubbers, Nicholas, Barros, Kipton, Roitberg, Adrian E., Isayev, Olexandr, Tretiak, Sergei
Publicado 2020

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

por Smith, Justin S., Nebgen, Benjamin T., Zubatyuk, Roman, Lubbers, Nicholas, Devereux, Christian, Barros, Kipton, Tretiak, Sergei, Isayev, Olexandr, Roitberg, Adrian E.
Publicado 2019

Predicting phosphorescence energies and inferring wavefunction localization with machine learning

por Sifain, Andrew E., Lystrom, Levi, Messerly, Richard A., Smith, Justin S., Nebgen, Benjamin, Barros, Kipton, Tretiak, Sergei, Lubbers, Nicholas, Gifford, Brendan J.
Publicado 2021

Automated discovery of a robust interatomic potential for aluminum

por Smith, Justin S., Nebgen, Benjamin, Mathew, Nithin, Chen, Jie, Lubbers, Nicholas, Burakovsky, Leonid, Tretiak, Sergei, Nam, Hai Ah, Germann, Timothy, Fensin, Saryu, Barros, Kipton
Publicado 2021