Benjamin Nebgen

Affiliations

Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.

ORCID: http://orcid.org/0000-0001-5310-3263

Publications (19)

Neural network atomistic potentials for global energy minima search in carbon clusters.

Physical chemistry chemical physics : PCCP

Avec: Nikolay V Tkachenko , Anastasiia A Tkachenko , Benjamin Nebgen , Sergei Tretiak , Alexander I Boldyrev

Synergy of semiempirical models and machine learning in computational chemistry.

The Journal of chemical physics

Avec: Nikita Fedik , Benjamin Nebgen , Nicholas Lubbers , Kipton Barros , Maksim Kulichenko , Ying Wai Li , Roman Zubatyuk , Richard Messerly , Olexandr Isayev , Sergei Tretiak

Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment.

Journal of chemical theory and computation

Avec: Sakib Matin , Alice E A Allen , Justin Smith , Nicholas Lubbers , Ryan B Jadrich , Richard Messerly , Benjamin Nebgen , Ying Wai Li , Sergei Tretiak , Kipton Barros

Uncertainty-driven dynamics for active learning of interatomic potentials.

Nature computational science

Avec: Maksim Kulichenko , Kipton Barros , Nicholas Lubbers , Ying Wai Li , Richard Messerly , Sergei Tretiak , Justin S Smith , Benjamin Nebgen

Predicting phosphorescence energies and inferring wavefunction localization with machine learning.

Chemical science

Avec: Andrew E Sifain , Levi Lystrom , Richard A Messerly , Justin S Smith , Benjamin Nebgen , Kipton Barros , Sergei Tretiak , Nicholas Lubbers , Brendan J Gifford

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics.

Proceedings of the National Academy of Sciences of the United States of America

Avec: Guoqing Zhou , Nicholas Lubbers , Kipton Barros , Sergei Tretiak , Benjamin Nebgen

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

Scientific data

Avec: Justin S Smith , Roman Zubatyuk , Benjamin Nebgen , Nicholas Lubbers , Kipton Barros , Adrian E Roitberg , Olexandr Isayev , Sergei Tretiak

Automated discovery of a robust interatomic potential for aluminum.

Nature communications

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

The Rise of Neural Networks for Materials and Chemical Dynamics.

The journal of physical chemistry letters

Avec: Maksim Kulichenko , Justin S Smith , Benjamin Nebgen , Ying Wai Li , Nikita Fedik , Alexander I Boldyrev , Nicholas Lubbers , Kipton Barros , Sergei Tretiak

Extending machine learning beyond interatomic potentials for predicting molecular properties.

Nature reviews. Chemistry

Avec: Nikita Fedik , Roman Zubatyuk , Maksim Kulichenko , Nicholas Lubbers , Justin S Smith , Benjamin Nebgen , Richard Messerly , Ying Wai Li , Alexander I Boldyrev , Kipton Barros , Olexandr Isayev , Sergei Tretiak

Lightweight and effective tensor sensitivity for atomistic neural networks.

The Journal of chemical physics

Avec: Michael Chigaev , Justin S Smith , Steven Anaya , Benjamin Nebgen , Matthew Bettencourt , Kipton Barros , Nicholas Lubbers

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation.

Journal of chemical theory and computation

Avec: Maksim Kulichenko , Kipton Barros , Nicholas Lubbers , Nikita Fedik , Guoqing Zhou , Sergei Tretiak , Benjamin Nebgen , Anders M N Niklasson

The effects of site asymmetry on near-degenerate state-to-state vibronic mixing in flexible bichromophores.

The Journal of chemical physics

Avec: Nathanael M Kidwell , Benjamin Nebgen , Lyudmila V Slipchenko , Timothy S Zwier

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Journal of chemical theory and computation

Avec: Walter Malone , Benjamin Nebgen , Alexander White , Yu Zhang , Huajing Song , Josiah A Bjorgaard , Andrew E Sifain , Beatriz Rodriguez-Hernandez , Victor M Freixas , Sebastian Fernandez-Alberti , Adrian E Roitberg , Tammie R Nelson , Sergei Tretiak

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.

Chemical reviews

Avec: Tammie R Nelson , Alexander J White , Josiah A Bjorgaard , Andrew E Sifain , Yu Zhang , Benjamin Nebgen , Sebastian Fernandez-Alberti , Dmitry Mozyrsky , Adrian E Roitberg , Sergei Tretiak

Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch.

Journal of chemical theory and computation

Avec: Guoqing Zhou , Ben Nebgen , Nicholas Lubbers , Walter Malone , Anders M N Niklasson , Sergei Tretiak

Machine learned Hückel theory: Interfacing physics and deep neural networks.

The Journal of chemical physics

Avec: Tetiana Zubatiuk , Benjamin Nebgen , Nicholas Lubbers , Justin S Smith , Roman Zubatyuk , Guoqing Zhou , Christopher Koh , Kipton Barros , Olexandr Isayev , Sergei Tretiak

Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles.

The journal of physical chemistry. A

Avec: Adela Habib , Nicholas Lubbers , Sergei Tretiak , Benjamin Nebgen

Signatures of Multiband Effects in High-Harmonic Generation in Monolayer MoS_{2}.

Physical review letters

Avec: Lun Yue , Richard Hollinger , Can B Uzundal , Bailey Nebgen , Ziyang Gan , Emad Najafidehaghani , Antony George , Christian Spielmann , Daniil Kartashov , Andrey Turchanin , Diana Y Qiu , Mette B Gaarde , Michael Zuerch

Réseau de co-auteurs

Sergei Tretiak 16 collaborations

Nicholas Lubbers 14 collaborations

Kipton Barros 12 collaborations

Justin S Smith 8 collaborations

Maksim Kulichenko 5 collaborations

Ying Wai Li 5 collaborations

Nikita Fedik 4 collaborations

Roman Zubatyuk 4 collaborations

Richard Messerly 4 collaborations

Olexandr Isayev 4 collaborations

Guoqing Zhou 4 collaborations

Alexander I Boldyrev 3 collaborations

Andrew E Sifain 3 collaborations

Adrian E Roitberg 3 collaborations

Anders M N Niklasson 2 collaborations

Walter Malone 2 collaborations

Yu Zhang 2 collaborations

Josiah A Bjorgaard 2 collaborations

Sebastian Fernandez-Alberti 2 collaborations

Tammie R Nelson 2 collaborations

Nikolay V Tkachenko 1 collaboration

Anastasiia A Tkachenko 1 collaboration

Sakib Matin 1 collaboration

Alice E A Allen 1 collaboration

Justin Smith 1 collaboration

Ryan B Jadrich 1 collaboration

Levi Lystrom 1 collaboration

Richard A Messerly 1 collaboration

Brendan J Gifford 1 collaboration

Nithin Mathew 1 collaboration

Jie Chen 1 collaboration

Leonid Burakovsky 1 collaboration

Hai Ah Nam 1 collaboration

Timothy Germann 1 collaboration

Saryu Fensin 1 collaboration

Michael Chigaev 1 collaboration

Steven Anaya 1 collaboration

Matthew Bettencourt 1 collaboration

Nathanael M Kidwell 1 collaboration

Lyudmila V Slipchenko 1 collaboration

Timothy S Zwier 1 collaboration

Alexander White 1 collaboration

Huajing Song 1 collaboration

Beatriz Rodriguez-Hernandez 1 collaboration

Victor M Freixas 1 collaboration

Alexander J White 1 collaboration

Dmitry Mozyrsky 1 collaboration

Ben Nebgen 1 collaboration

Tetiana Zubatiuk 1 collaboration

Christopher Koh 1 collaboration

Adela Habib 1 collaboration

Lun Yue 1 collaboration

Richard Hollinger 1 collaboration

Can B Uzundal 1 collaboration

Bailey Nebgen 1 collaboration

Ziyang Gan 1 collaboration

Emad Najafidehaghani 1 collaboration

Antony George 1 collaboration

Christian Spielmann 1 collaboration

Daniil Kartashov 1 collaboration

Andrey Turchanin 1 collaboration

Diana Y Qiu 1 collaboration

Mette B Gaarde 1 collaboration

Michael Zuerch 1 collaboration