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M

Mark E. Tuckerman

new york university

84H-index
445Paper Count
4.0WCitation Count
Published Papers 116
Publication Date
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MXtalTools: A Toolkit for Machine Learning on Molecular Crystals
errJournal of Chemical Information and Modeling
IF5.3
err2026-03-01
err0
errOAAI
errKilgour, Michael; Tuckerman, Mark E.; Rogal, Jutta
errShare
errSave
Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errLahouari, Adam; Rogal, Jutta; Tuckerman, Mark E.
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errSave
Multi-type point cloud autoencoder: a complete equivariant embedding for molecule conformation and pose
errmachine learning science and technology
IF0
err2025-09-17
err0
errOAAI
errMichael Kilgour; Mark E Tuckerman; Jutta Rogal
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errSave
3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations
errCommunications Chemistry
IF6.2
err2025-08-05
err0
errOAAI
errRichard S. Hong; Alessandra Mattei; Mark E. Tuckerman; Ahmad Y. Sheikh
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errSave
HB-CUFIX: Force field for accurate RNA simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-23
err0
PREAI
errDas, Akshaya Kumar; Tuckerman, Mark E.; Kirmizialtin, Serdal
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errSave
Rapid prediction of molecular crystal structures using simple topological and physical descriptors
errNATURE COMMUNICATIONS
IF15.7
err2024-11-11
err6
errOAAI
errGalanakis, Nikolaos; Tuckerman, Mark E.
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errSave
Enhanced and Efficient Predictions of Dynamic Ionization through Constant-pH Adiabatic Free Energy Dynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-08
err0
errOAAI
errHong, Richard S.; Alagbe, Busayo D.; Mattei, Alessandra; Sheikh, Ahmad Y.; Tuckerman, Mark E.
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errSave
Breakthrough Conductivity Enhancement in Deep Eutectic Solvents via Grotthuss-Type Proton Transport
errADVANCED MATERIALS INTERFACES
IF4.4
err2024-09-12
err1
errOAAI
errPrado, Desiree Mae; Robledo, Alan; Hightower, Katherine; Jahng, Anthony; Doherty, Brian; Poling, Kayla; Tuckerman, Mark; Burda, Clemens
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errSave
Machine Learning Classification of Local Environments in Molecular Crystals
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-07-03
err3
errOAAI
errKuroshima, Daisuke; Kilgour, Michael; Tuckerman, Mark E.; Rogal, Jutta
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errSave
Elaboration of a neural-network interatomic potential for silica glass and melt
errCOMPUTATIONAL MATERIALS SCIENCE
IF3.3
err2024-03-01
err3
errOAAI
errTrillot, Salome; Lam, Julien; Ispas, Simona; Kandy, Akshay Krishna Ammothum; Tuckerman, Mark E.; Tarrat, Nathalie; Benoit, Magali
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errSave
Tailoring Electrochemical CO2 Reduction on Copper by Reactive Ionic Liquid and Native Hydrogen Bond Donors
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2023-11-06
err19
errOAAI
errCoskun, Oguz Kagan; Dongare, Saudagar; Doherty, Brian; Klemm, Aidan; Tuckerman, Mark; Gurkan, Burcu
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errSave
Machine learning electronic structure methods based on the one-electron reduced density matrix
errNATURE COMMUNICATIONS
IF15.7
err2023-10-07
err15
errOAAI
errShao, Xuecheng; Paetow, Lukas; Tuckerman, Mark E.; Pavanello, Michele
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errSave
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-07-18
err5
errOAAI
errBajpai, Shitanshu; Petkov, Brian K.; Tong, Muchen; Abreu, Charlles R. A.; Nair, Nisanth N.; Tuckerman, Mark E.
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errSave
An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-07-17
err9
errOAAI
errNaleem, Nawavi; Abreu, Charlles R. A.; Warmuz, Krzysztof; Tong, Muchen; Kirmizialtin, Serdal; Tuckerman, Mark E.
errShare
errSave
Functional groups in anion exchange membranes: Insights from Ab initio molecular dynamics
errJOURNAL OF MEMBRANE SCIENCE
IF9
err2023-07-01
err4
errOAAI
errZelovich, Tamar; Dekel, Dario R.; Tuckerman, Mark E.
errShare
errSave
Geometric Deep Learning for Molecular Crystal Structure Prediction
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-04-13
err15
errOAAI
errKilgour, Michael; Rogal, Jutta; Tuckerman, Mark
errShare
errSave
Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2023-02-02
err5
errOAAI
errLong, Zhuoran; Tuckerman, Mark E.
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errSave
A Green's Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels
errNANO LETTERS
IF9.1
err2022-12-16
err2
PREAI
errZelovich, Tamar; Hansen, Thorsten; Tuckerman, Mark E.
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errSave
Machine learning the Hohenberg-Kohn map for molecular excited states
errNATURE COMMUNICATIONS
IF15.7
err2022-11-17
err8
errOAAI
errBai, Yuanming; Vogt-Maranto, Leslie; Tuckerman, Mark E.; Glover, William J.
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errSave
A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2022-10-17
err4
errOAAI
errHong, Richard S.; Mattei, Alessandra; Sheikh, Ahmad Y.; Tuckerman, Mark E.
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errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
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刘艺 (Yi Liu)
H-index: 107 · Papers: 1.7K
E
E Weinan
H-index: 95 · Papers: 579
K
Kurt Kremer
H-index: 93 · Papers: 548
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