Hierarchical modeling of molecular energies using a deep neural network
Lubbers, Nicholas, Smith, Justin S, Barros, Kipton
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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Journal Article
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Smith, Justin S., Nebgen, Benjamin T., Zubatyuk, Roman, Lubbers, Nicholas, Devereux, Christian, Barros, Kipton, Tretiak, Sergei, Isayev, Olexandr, Roitberg, Adrian E.
Published in Nature communications (01.07.2019)
Published in Nature communications (01.07.2019)
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Journal Article
Less is more: Sampling chemical space with active learning
Smith, Justin S, Nebgen, Ben, Lubbers, Nicholas, Isayev, Olexandr, Roitberg, Adrian E
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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Journal Article
Prevention and Management of Childhood Obesity and Its Psychological and Health Comorbidities
Smith, Justin D, Fu, Emily, Kobayashi, Marissa A
Published in Annual review of clinical psychology (07.05.2020)
Published in Annual review of clinical psychology (07.05.2020)
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Journal Article
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials
Gao, Xiang, Ramezanghorbani, Farhad, Isayev, Olexandr, Smith, Justin S, Roitberg, Adrian E
Published in Journal of chemical information and modeling (27.07.2020)
Published in Journal of chemical information and modeling (27.07.2020)
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Journal Article
Automated discovery of a robust interatomic potential for aluminum
Smith, Justin S., Nebgen, Benjamin, Mathew, Nithin, Chen, Jie, Lubbers, Nicholas, Burakovsky, Leonid, Tretiak, Sergei, Nam, Hai Ah, Germann, Timothy, Fensin, Saryu, Barros, Kipton
Published in Nature communications (23.02.2021)
Published in Nature communications (23.02.2021)
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Journal Article
Teaching a neural network to attach and detach electrons from molecules
Zubatyuk, Roman, Smith, Justin S., Nebgen, Benjamin T., Tretiak, Sergei, Isayev, Olexandr
Published in Nature communications (11.08.2021)
Published in Nature communications (11.08.2021)
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Journal Article
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
Devereux, Christian, Smith, Justin S, Davis, Kate K, Barros, Kipton, Zubatyuk, Roman, Isayev, Olexandr, Roitberg, Adrian E
Published in Journal of chemical theory and computation (14.07.2020)
Published in Journal of chemical theory and computation (14.07.2020)
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Journal Article
Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison
Rosenberger, David, Smith, Justin S, Garcia, Angel E
Published in The journal of physical chemistry. B (15.04.2021)
Published in The journal of physical chemistry. B (15.04.2021)
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Journal Article
The Aging of the Global Population: The Changing Epidemiology of Disease and Spinal Disorders
Fehlings, Michael G, Tetreault, Lindsay, Nater, Anick, Choma, Ted, Harrop, James, Mroz, Tom, Santaguida, Carlo, Smith, Justin S
Published in Neurosurgery (01.10.2015)
Published in Neurosurgery (01.10.2015)
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Journal Article
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules
Smith, Justin S., Zubatyuk, Roman, Nebgen, Benjamin, Lubbers, Nicholas, Barros, Kipton, Roitberg, Adrian E., Isayev, Olexandr, Tretiak, Sergei
Published in Scientific data (01.05.2020)
Published in Scientific data (01.05.2020)
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Journal Article
Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks
Nebgen, Benjamin, Lubbers, Nicholas, Smith, Justin S, Sifain, Andrew E, Lokhov, Andrey, Isayev, Olexandr, Roitberg, Adrian E, Barros, Kipton, Tretiak, Sergei
Published in Journal of chemical theory and computation (11.09.2018)
Published in Journal of chemical theory and computation (11.09.2018)
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Journal Article
The Rise of Neural Networks for Materials and Chemical Dynamics
Kulichenko, Maksim, Smith, Justin S, Nebgen, Benjamin, Li, Ying Wai, Fedik, Nikita, Boldyrev, Alexander I, Lubbers, Nicholas, Barros, Kipton, Tretiak, Sergei
Published in The journal of physical chemistry letters (08.07.2021)
Published in The journal of physical chemistry letters (08.07.2021)
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Journal Article
Network interventions for managing the COVID-19 pandemic and sustaining economy
Nishi, Akihiro, Dewey, George, Endo, Akira, Neman, Sophia, Iwamoto, Sage K., Ni, Michael Y., Tsugawa, Yusuke, Iosifidis, Georgios, Smith, Justin D., Young, Sean D.
Published in Proceedings of the National Academy of Sciences - PNAS (01.12.2020)
Published in Proceedings of the National Academy of Sciences - PNAS (01.12.2020)
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