Nicholas Lubbers

Affiliations

Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, NM, USA.

Publications (15)

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 , Kipton Barros , Adrian E Roitberg , Olexandr Isayev , Sergei Tretiak

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

Nature communications

Avec: Justin S Smith , Benjamin T Nebgen , Roman Zubatyuk , Christian Devereux , Kipton Barros , Sergei Tretiak , Olexandr Isayev , Adrian E Roitberg

Automated discovery of a robust interatomic potential for aluminum.

Nature communications

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

Multiscale simulation of plasma flows using active learning.

Physical review. E

Avec: A Diaw , K Barros , J Haack , C Junghans , B Keenan , Y W Li , D Livescu , N Lubbers , M McKerns , R S Pavel , D Rosenberger , I Sagert , T C Germann

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

Journal of chemical theory and computation

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

Mean-field theory of an asset exchange model with economic growth and wealth distribution.

Physical review. E

Avec: W Klein , N Lubbers , Kang K L Liu , T Khouw , Harvey Gould

Simulation of a generalized asset exchange model with economic growth and wealth distribution.

Physical review. E

Avec: Kang K L Liu , N Lubbers , W Klein , J Tobochnik , B M Boghosian , Harvey Gould

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

The Journal of chemical physics

Avec: Tetiana Zubatiuk , Benjamin Nebgen , 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 , Sergei Tretiak , Benjamin Nebgen

The journal of physical chemistry letters

Avec: Galen T Craven , Kipton Barros , Sergei Tretiak

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 , Kipton Barros , Sergei Tretiak

Extending machine learning beyond interatomic potentials for predicting molecular properties.

Nature reviews. Chemistry

Avec: Nikita Fedik , Roman Zubatyuk , Maksim Kulichenko , 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 ,

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation.

Journal of chemical theory and computation

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

Improved quality metrics for association and reproducibility in chromatin accessibility data using mutual information.

BMC bioinformatics

Avec: Cullen Roth , Vrinda Venu , Vanessa Job , Karissa Y Sanbonmatsu , Christina R Steadman , Shawn R Starkenburg

Réseau de co-auteurs

Sergei Tretiak 10 collaborations

Kipton Barros 9 collaborations

Benjamin Nebgen 8 collaborations

Justin S Smith 7 collaborations

Roman Zubatyuk 4 collaborations

Olexandr Isayev 4 collaborations

N Lubbers 3 collaborations

Guoqing Zhou 3 collaborations

Maksim Kulichenko 3 collaborations

Nikita Fedik 3 collaborations

Adrian E Roitberg 2 collaborations

Anders M N Niklasson 2 collaborations

W Klein 2 collaborations

Kang K L Liu 2 collaborations

Harvey Gould 2 collaborations

Ying Wai Li 2 collaborations

Alexander I Boldyrev 2 collaborations

Benjamin T Nebgen 1 collaboration

Christian Devereux 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

A Diaw 1 collaboration

K Barros 1 collaboration

J Haack 1 collaboration

C Junghans 1 collaboration

B Keenan 1 collaboration

Y W Li 1 collaboration

D Livescu 1 collaboration

M McKerns 1 collaboration

R S Pavel 1 collaboration

D Rosenberger 1 collaboration

I Sagert 1 collaboration

T C Germann 1 collaboration

Ben Nebgen 1 collaboration

Walter Malone 1 collaboration

T Khouw 1 collaboration

J Tobochnik 1 collaboration

B M Boghosian 1 collaboration

Tetiana Zubatiuk 1 collaboration

Christopher Koh 1 collaboration

Adela Habib 1 collaboration

Galen T Craven 1 collaboration

Richard Messerly 1 collaboration

Michael Chigaev 1 collaboration

Steven Anaya 1 collaboration

Matthew Bettencourt 1 collaboration

Cullen Roth 1 collaboration

Vrinda Venu 1 collaboration

Vanessa Job 1 collaboration

Karissa Y Sanbonmatsu 1 collaboration

Christina R Steadman 1 collaboration

Shawn R Starkenburg 1 collaboration