logo
CanyamAI summaries for academic research
language
MobileMobile
  • Phone FeatureWeChat Mini Program
EnglishEnglish
noticeNotice
BlogBlog
delete
arrow
Back
R

Richard A. Messerly

los alamos national laboratory, theoretical division, los alamos, new mexico, usa

16H-index
71Paper Count
1.4KCitation Count
Published Papers 21
Publication Date
logo
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
errShare
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
errShare
errSave
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
errShare
errSave
Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-01-28
err0
PREAI
errdos Santos, Luan G. F.; Nebgen, Benjamin T.; Allen, Alice E. A.; Hamilton, Brenden W.; Matin, Sakib; Smith, Justin S.; Messerly, Richard A.
errShare
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
errShare
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.
errShare
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
errShare
errSave
Synergy of semiempirical models and machine learning in computational chemistry
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-09-15
err8
errOAAI
errFedik, Nikita; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Kulichenko, Maksim; Li, Ying Wai; Zubatyuk, Roman; Messerly, Richard; Isayev, Olexandr; Tretiak, Sergei
errShare
errSave
NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-07-28
err13
PREAI
errFreixas, Victor M.; Malone, Walter; Li, Xinyang; Song, Huajing; Negrin-Yuvero, Hassiel; Perez-Castillo, Royle; White, Alexander; Gibson, Tammie R.; Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Zhang, Yu; Fedik, Nikita; Kulichenko, Maksim; Messerly, Richard; Mohanam, Luke Nambi; Sharifzadeh, Sahar; Bastida, Adolfo; Mukamel, Shaul; Fernandez-Alberti, Sebastian; Tretiak, Sergei
errShare
errSave
Uncertainty-driven dynamics for active learning of interatomic potentials
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2023-03-06
err39
errOAAI
errKulichenko, Maksim; Barros, Kipton; Lubbers, Nicholas; Li, Ying Wai; Messerly, Richard; Tretiak, Sergei; Smith, Justin S.; Nebgen, Benjamin
errShare
errSave
Extending machine learning beyond interatomic potentials for predicting molecular properties (vol 6, pg 653, 2022)
errNATURE REVIEWS CHEMISTRY
IF51.7
err2022-11-16
err0
errOAAI
errFedik, Nikita; Zubatyuk, Roman; Kulichenko, Maksim; Lubbers, Nicholas; Smith, Justin S.; Nebgen, Benjamin; Messerly, Richard; Li, Ying Wai; Boldyrev, Alexander I.; Barros, Kipton; Isayev, Olexandr; Tretiak, Sergei
errShare
errSave
Extending machine learning beyond interatomic potentials for predicting molecular properties
errNATURE REVIEWS CHEMISTRY
IF51.7
err2022-08-25
err65
PREAI
errFedik, Nikita; Zubatyuk, Roman; Kulichenko, Maksim; Lubbers, Nicholas; Smith, Justin S.; Nebgen, Benjamin; Messerly, Richard; Li, Ying Wai; Boldyrev, Alexander, I; Barros, Kipton; Isayev, Olexandr; Tretiak, Sergei
errShare
errSave
Elucidating the temperature and density dependence of silver chloride hydration numbers in high-temperature water vapor: A first-principles molecular simulation study
errCHEMICAL GEOLOGY
IF3.6
err2022-04-01
err2
errOAAI
errMesserly, Richard A.; Yoon, Tae Jun; Jadrich, Ryan B.; Currier, Robert P.; Maerzke, Katie A.
errShare
errSave
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-02-07
err10
errOAAI
errMadin, Owen C.; Boothroyd, Simon; Messerly, Richard A.; Fass, Josh; Chodera, John D.; Shirts, Michael R.
errShare
errSave
Understanding how chemical structure affects ignition-delay-time φ-sensitivity
errCOMBUSTION AND FLAME
IF6.2
err2021-03-01
err6
errOAAI
errMesserly, Richard A.; Luecke, Jon H.; St John, Peter C.; Etz, Brian D.; Kim, Yeonjoon; Zigler, Bradley T.; McCormick, Robert L.; Kim, Seonah
errShare
errSave
Predicting phosphorescence energies and inferring wavefunction localization with machine learning
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err17
errOAAI
errSifain, Andrew E.; Lystrom, Levi; Messerly, Richard A.; Smith, Justin S.; Nebgen, Benjamin; Barros, Kipton; Tretiak, Sergei; Lubbers, Nicholas; Gifford, Brendan J.
errShare
errSave
Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence ratio
errCOMBUSTION AND FLAME
IF6.2
err2020-04-01
err17
errOAAI
errMesserly, Richard A.; Rahimi, Mohammad J.; St John, Peter C.; Luecke, Jon H.; Park, Ji-Woong; Huq, Nabila A.; Foust, Thomas D.; Lu, Tianfeng; Zigler, Bradley T.; McCormick, Robert L.; Kim, Seonah
errShare
errSave
Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-09-21
err10
PREAI
errMesserly, Richard A.; Shirts, Michael R.; Kazakov, Andrei F.
errShare
errSave
Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-05-04
err32
PREAI
errMesserly, Richard A.; Razavi, S. Mostafa; Shirts, Michael R.
errShare
errSave
Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-05-19
err29
errOAAI
errMesserly, Richard A.; Knotts, Thomas A.; Wilding, W. Vincent
errShare
errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
S
Shaul Mukamel
H-index: 107 · Papers: 1.2K
S
Sergei Tretiak
H-index: 88 · Papers: 737
A
Alexander I. Boldyrev
H-index: 87 · Papers: 558
J
John D. Chodera
H-index: 68 · Papers: 340
E
Elfi Kraka
H-index: 66 · Papers: 358
View more