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D

Danny Pérez

Los Alamos National Laboratory

32H-index
298Paper Count
3.6KCitation Count
Published Papers 43
Publication Date
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Data-Driven Characterization and Acceleration of Metastable Dynamics Using Koopman Operators
errJournal of Chemical Theory and Computation
IF5.5
err2026-03-15
err0
PREAI
errJulien Luzzatto; Feliks Nüske; Nicolas G. Hadjiconstantinou; Danny Perez
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errSave
Active learning of a crystal plasticity flow rule from discrete dislocation dynamics simulations
errModelling and Simulation in Materials Science and Engineering
IF2.4
err2026-01-30
err0
PREAI
errJulian, Nicholas; Po, Giacomo; Martinez, Enrique; Mathew, Nithin; Perez, Danny
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errSave
Hierarchical Attention Graph Learning with LLMs Enhancement for Molecular Solubility Prediction
errDigital Discovery
IF5.6
err2025-12-16
err0
errOAAI
errYangxin Fan; Yinghui Wu; Roger French; Danny Perez; Michael Taylor; Ping Yang
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errSave
Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence; MLIP expressivity; and computational cost
errDigital Discovery
IF5.6
err2025-12-10
err0
errOAAI
errIlgar Baghishov; Jan Janssen; Graeme Henkelman; Danny Perez
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errSave
Accurate and uncertainty-aware multi-task prediction of HEA properties using prior-guided deep Gaussian processes
errnpj Computational Materials
IF11.9
err2025-10-16
err0
errOAAI
errSk Md Ahnaf Akif Alvi; Mrinalini Mulukutla; Nicolás Flores; Danial Khatamsaz; Jan Janssen; Danny Perez; Douglas Allaire; Vahid Attari; Raymundo Arróyave
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errSave
Creation of the Separation Archive for Elements (SAFE) Database
errSOLVENT EXTRACTION AND ION EXCHANGE
IF2.1
err2025-09-01
err0
PREAI
errLeite, Leonardo da Silva Garcia; Zhang, Baosen; Acar, Zafer; Elowitt, Jackson; Augustine, Logan J.; Clark, Aurora E.; Karamalis, Victor; Perez, Danny; Schrier, Joshua; Taylor, Michael; Yang, Ping
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errSave
Best of Both Worlds: Enforcing Detailed Balance in Machine Learning Models of Transition Rates
errComputer Physics Communications
IF3.4
err2025-07-15
err0
PREAI
errAnjana Anu Talapatra; Anup Pandey; Matthew S. Wilson; Ying Wai Li; Ghanshyam Pilania; Blas Pedro Uberuaga; Danny Perez
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errSave
Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials
errnpj Computational Materials
IF11.9
err2025-07-07
err0
errOAAI
errAparna P. A. Subramanyam; Danny Perez
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errSave
Data-Driven Kinetic Reaction Networks for Separation Chemistry
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-05-13
err0
PREAI
errLee, Jiyoung; Augustine, Logan J.; Henkelman, Graeme; Yang, Ping; Perez, Danny
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errSave
Large radiation back-flux from Monte Carlo simulations of fusion neutron-material interactions
errNUCLEAR FUSION
IF4
err2025-05-01
err0
errOAAI
errLively, M. A.; Perez, Danny; Uberuaga, Blas P.; Zhang, Yanzeng; Tang, Xian-Zhu
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errSave
Hierarchical Gaussian process-based Bayesian optimization for materials discovery in high entropy alloy spaces
errACTA MATERIALIA
IF9.3
err2025-03-01
err0
PREAI
errAlvi, S. k Md Ahnaf Akif; Janssen, Jan; Khatamsaz, Danial; Perez, Danny; Allaire, Douglas; Arroyave, Raymundo
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errSave
Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-02-19
err0
errOAAI
errPerez, Danny; Thompson, Aidan; Moore, Stan; Oppelstrup, Tomas; Sharapov, Ilya; Santos, Kylee; Sharifian, Amirali; Kalchev, Delyan Z.; Schreiber, Robert; Pakin, Scott; Leon, Edgar A.; Laros III, James H.; James, Michael; Rajamanickam, Sivasankaran
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errSave
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
errShare
errSave
Anomalous entropy-driven kinetics of dislocation nucleation
errNATURE COMMUNICATIONS
IF15.7
err2025-01-21
err0
errOAAI
errPerez, Danny
errShare
errSave
Parameter uncertainties for imperfect surrogate models in the low-noise regime
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2025-01-13
err1
errOAAI
errSwinburne, Thomas D.; Perez, Danny
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errSave
On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity
errJACS AU
IF8.7
err2024-11-18
err1
errOAAI
errSummers, Thomas J.; Taylor, Michael G.; Augustine, Logan J.; Janssen, Jan; Perez, Danny; Batista, Enrique R.; Yang, Ping
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errSave
Advancing Rare-Earth (4f) and Actinide (5f) Separation through Machine Learning and Automated High-Throughput Experiments
errACS SUSTAINABLE CHEMISTRY & ENGINEERING
IF7.3
err2024-10-29
err0
errOAAI
errAugustine, Logan J.; Wang, Yufei; Adelman, Sara L.; Batista, Enrique R.; Kozimor, Stosh A.; Perez, Danny; Schrier, Joshua; Yang, Ping
errShare
errSave
Simulations of stand-off runaway electron beam termination by tungsten particulates for tokamak disruption mitigation (vol 64 , 056019 , 2024)
errNUCLEAR FUSION
IF4
err2024-06-18
err0
errOAAI
errLively, Michael A.; Perez, Danny; Uberuaga, Blas P.; Zhang, Yanzeng; Tang, Xian-Zhu
errShare
errSave
He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics
errACTA MATERIALIA
IF9.3
err2024-05-01
err3
PREAI
errHatton, Peter; Perez, Danny; Frolov, Timofey; Uberuaga, Blas Pedro
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errSave
From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation
errCOMPUTATIONAL MATERIALS SCIENCE
IF3.3
err2024-04-01
err2
errOAAI
errNahavandian, Mohammadhossein; Sarkar, Soumit; Bagchi, Soumendu; Perez, Danny; Martinez, Enrique
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errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
G
Graeme Henkelman
H-index: 89 · Papers: 465
B
Brian D. Wirth
H-index: 64 · Papers: 561
B
Blas P. Uberuaga
H-index: 60 · Papers: 481
R
Raymundo Arróyave
H-index: 57 · Papers: 466
A
Arthur F. Voter
H-index: 56 · Papers: 256
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