Mark E. Tuckerman

According to our database, Mark E. Tuckerman authored at least 12 papers between 2004 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals.

Adam Lahouari, Shen Ai, Jihye Han, Jillian Hoffstadt, Philipp Hoellmer, Charlotte Infante, Pulkita Jain, Sangram Kadam, Maya M. Martirossyan, Amara McCune, Hypatia Newton, Shlok J. Paul, Willmor Pena, Jonathan Raghoonanan, Sumon Sahu, Oliver Tan, Andrea Vergara, Jutta Rogal, Mark E. Tuckerman

CoRR, April, 2026

MXtalTools: A Toolkit for Machine Learning on Molecular Crystals.

Michael Kilgour, Mark E. Tuckerman, Jutta Rogal

J. Chem. Inf. Model., 2026

2025

Automated Machine Learning Pipeline for Training and Analysis Using Large Language Models.

Adam Lahouari, Jutta Rogal, Mark E. Tuckerman

CoRR, September, 2025

Multi-type point cloud autoencoder: a complete equivariant embedding for molecule conformation and pose.

Michael Kilgour, Mark E. Tuckerman, Jutta Rogal

Mach. Learn. Sci. Technol., 2025

2024

On the design space between molecular mechanics and machine learning force fields.

Yuanqing Wang, Kenichiro Takaba, Michael S. Chen, Marcus Wieder, Yuzhi Xu, Tong Zhu, John Z. H. Zhang, Arnav Nagle, Kuang Yu, Xinyan Wang, Daniel J. Cole, Joshua A. Rackers, Kyunghyun Cho, Joe G. Greener, Peter K. Eastman, Stefano Martiniani, Mark E. Tuckerman

CoRR, 2024

2023

An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package.

Shitanshu Bajpai, Brian K. Petkov, Muchen Tong, Charlles R. A. Abreu, Nisanth N. Nair, Mark E. Tuckerman

J. Comput. Chem., 2023

Geometric Deep Learning for Molecular Crystal Structure Prediction.

Michael Kilgour, Jutta Rogal, Mark E. Tuckerman

CoRR, 2023

2022

The curse of dimensionality loses its power.

Mark E. Tuckerman

Nat. Comput. Sci., 2022

2011

Car-Parrinello Method.

Mark E. Tuckerman, Eric J. Bohm, Laxmikant V. Kalé, Glenn J. Martyna

Proceedings of the Encyclopedia of Parallel Computing, 2011

2008

Dynamical Spatial Warping: A Novel Method for the Conformational Sampling of Biophysical Structure.

Peter Minary, Mark E. Tuckerman, Glenn J. Martyna

SIAM J. Sci. Comput., 2008

Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer.

Eric J. Bohm, Abhinav Bhatele, Laxmikant V. Kalé, Mark E. Tuckerman, Sameer Kumar, John A. Gunnels, Glenn J. Martyna

IBM J. Res. Dev., 2008

2004

Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.

Ramkumar V. Vadali, Yan Shi, Sameer Kumar, Laxmikant V. Kalé, Mark E. Tuckerman, Glenn J. Martyna

J. Comput. Chem., 2004