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Nicholas Lubbers

los alamos national laboratory

33H-index
157Paper Count
4.8KCitation Count
Published Papers 45
Publication Date
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Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning
errThe Journal of Physical Chemistry Letters
IF0
err2026-05-27
err0
PREAI
errWilliam Colglazier; Nicholas Lubbers; Sergei Tretiak; Anders M. N. Niklasson; Maksim Kulichenko
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Meta-learning linear models for molecular property prediction
errDigital Discovery
IF5.6
err2026-05-14
err0
errOAAI
errYulia Pimonova; Michael G. Taylor; Alice Allen; Ping Yang; Nicholas Lubbers
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errSave
Science-guided transfer learning for molecular dynamics of confined fluids in shale nanopores
errFluid Phase Equilibria
IF2.7
err2025-11-28
err0
PREAI
errNikhil Muralidhar; Mohamed Mehana; Naren Ramakrishnan; Anuj Karpatne; Nicholas Lubbers
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errSave
GPU-Accelerated Graph-Based Semiempirical Quantum Chemistry
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err0
PREAI
errKulichenko, Maksim; Stanton, Robert M.; Li, Cheng-Han; Lubbers, Nicholas; Tretiak, Sergei; Wall, Michael E.; Negre, Christian F. A.; Finkelstein, Joshua; Niklasson, Anders M. N.
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Multi-fidelity learning for interatomic potentials: low-level forces and high-level energies are all you need*
errMachine Learning: Science and Technology
IF0
err2025-09-29
err0
errOAAI
errMitchell Messerly; Sakib Matin; Alice E A Allen; Benjamin Nebgen; Kipton Barros; Justin S Smith; Nicholas Lubbers; Richard Messerly
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errSave
Toward machine learning interatomic potentials for modeling uranium mononitride
errMachine Learning: Science and Technology
IF0
err2025-09-24
err0
errOAAI
errLorena Alzate-Vargas; Kashi N Subedi; Nicholas Lubbers; Michael W D Cooper; Roxanne M Tutchton; Tammie Gibson; Richard A Messerly
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Teacher-student training improves the accuracy and efficiency of machine learning interatomic potentials
errDigital Discovery
IF5.6
err2025-08-07
err0
errOAAI
errSakib Matin; Alice E. A. Allen; Emily Shinkle; Aleksandra Pachalieva; Galen T. Craven; Benjamin Nebgen; Justin S. Smith; Richard Messerly; Ying Wai Li; Sergei Tretiak; Kipton Barros; Nicholas Lubbers
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Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
PREAI
errLi, Cheng-Han; Kaymak, Mehmet Cagri; Kulichenko, Maksim; Lubbers, Nicholas; Nebgen, Benjamin T.; Tretiak, Sergei; Finkelstein, Joshua; Tabor, Daniel P.; Niklasson, Anders M. N.
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MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-01-29
err0
errOAAI
errBurrill, Daniel J.; Liu, Chang; Taylor, Michael G.; Cawkwell, Marc J.; Perez, Danny; Batista, Enrique R.; Lubbers, Nicholas; Yang, Ping
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Challenges and opportunities for machine learning potentials in transition path sampling: alanine dipeptide and azobenzene studies
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err0
errOAAI
errFedik, Nikita; Li, Wei; Lubbers, Nicholas; Nebgen, Benjamin; Tretiak, Sergei; Li, Ying Wai
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errSave
Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-23
err1
errOAAI
errShinkle, Emily; Pachalieva, Aleksandra; Bahl, Riti; Matin, Sakib; Gifford, Brendan; Craven, Galen T.; Lubbers, Nicholas
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errSave
Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2024-07-17
err3
errOAAI
errAllen, Alice E. A.; Lubbers, Nicholas; Matin, Sakib; Smith, Justin; Messerly, Richard; Tretiak, Sergei; Barros, Kipton
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errSave
Journey over destination: dynamic sensor placement enhances generalization
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2024-06-18
err1
errOAAI
errMarcato, Agnese; Guiltinan, Eric; Viswanathan, Hari; O'Malley, Daniel; Lubbers, Nicholas; Santos, Javier E.
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errSave
Learning a general model of single phase flow in complex 3D porous media
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2024-05-10
err0
errOAAI
errSantos, Javier E.; Marcato, Agnese; Kang, Qinjun; Mehana, Mohamed; O'Malley, Daniel; Viswanathan, Hari; Lubbers, Nicholas
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errSave
Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential
errNATURE CHEMISTRY
IF20.2
err2024-03-07
err22
errOAAI
errZhang, Shuhao; Makos, Malgorzata Z.; Jadrich, Ryan B.; Kraka, Elfi; Barros, Kipton; Nebgen, Benjamin T.; Tretiak, Sergei; Isayev, Olexandr; Lubbers, Nicholas; Messerly, Richard A.; Smith, Justin S.
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errSave
Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-02
err10
errOAAI
errMatin, Sakib; Allen, Alice E. A.; Smith, Justin; Lubbers, Nicholas; Jadrich, Ryan B.; Messerly, Richard; Nebgen, Benjamin; Li, Ying Wai; Tretiak, Sergei; Barros, Kipton
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errSave
Machine Learning Framework for Modeling Exciton Polaritons in Molecular Materials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-03
err2
errOAAI
errLi, Xinyang; Lubbers, Nicholas; Tretiak, Sergei; Barros, Kipton; Zhang, Yu
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errSave
Linear graphlet models for accurate and interpretable cheminformatics
errDIGITAL DISCOVERY
IF5.6
err2024-01-01
err0
errOAAI
errTynes, Michael; Taylor, Michael G.; Janssen, Jan; Burrill, Daniel J.; Perez, Danny; Yang, Ping; Lubbers, Nicholas
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errSave
Development of the Senseiver for efficient field reconstruction from sparse observations
errNATURE MACHINE INTELLIGENCE
IF23.9
err2023-11-06
err13
errOAAI
errSantos, Javier E.; Fox, Zachary R.; Mohan, Arvind; O'Malley, Daniel; Viswanathan, Hari; Lubbers, Nicholas
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errSave
Predictive scale-bridging simulations through active learning
errSCIENTIFIC REPORTS
IF3.9
err2023-09-27
err1
errOAAI
errKarra, Satish; Mehana, Mohamed; Lubbers, Nicholas; Chen, Yu; Diaw, Abdourahmane; Santos, Javier E.; Pachalieva, Aleksandra; Pavel, Robert S.; Haack, Jeffrey R.; Mckerns, Michael; Junghans, Christoph; Kang, Qinjun; Livescu, Daniel; Germann, Timothy C.; Viswanathan, Hari S.
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Research Directions

No research directions
Co-authors
Cooperation Journals
S
Sergei Tretiak
H-index: 88 · Papers: 737
A
Alexander I. Boldyrev
H-index: 87 · Papers: 558
Q
Qinjun Kang
H-index: 70 · Papers: 278
E
Elfi Kraka
H-index: 66 · Papers: 358
A
Adrián E. Roitberg
H-index: 64 · Papers: 321
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