Mark E. Tuckerman

12 papers Journal 11
YearRankTypeTitle / Venue / Authors
2025 J jnl
Automated Machine Learning Pipeline for Training and Analysis Using Large Language Models.
CoRR
Adam Lahouari, Jutta Rogal, Mark E. Tuckerman
2025 J jnl
MXtalTools: A Toolkit for Machine Learning on Molecular Crystals.
CoRR
Michael Kilgour, Mark E. Tuckerman, Jutta Rogal
2025 J jnl
Multi-type point cloud autoencoder: a complete equivariant embedding for molecule conformation and pose.
Mach. Learn. Sci. Technol.
Michael Kilgour, Mark E. Tuckerman, Jutta Rogal
2024 J jnl
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose.
CoRR
Michael Kilgour, Jutta Rogal, Mark E. Tuckerman
2024 J jnl
On the design space between molecular mechanics and machine learning force fields.
CoRR
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
2023 J jnl
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package.
J. Comput. Chem.
Shitanshu Bajpai, Brian K. Petkov, Muchen Tong, Charlles R. A. Abreu, Nisanth N. Nair, Mark E. Tuckerman
2023 J jnl
Geometric Deep Learning for Molecular Crystal Structure Prediction.
CoRR
Michael Kilgour, Jutta Rogal, Mark E. Tuckerman
2022 J jnl
The curse of dimensionality loses its power.
Nat. Comput. Sci.
Mark E. Tuckerman
2011 — ch.
Car-Parrinello Method.
Encyclopedia of Parallel Computing
Mark E. Tuckerman, Eric J. Bohm, Laxmikant V. Kalé, Glenn J. Martyna
2008 J jnl
Dynamical Spatial Warping: A Novel Method for the Conformational Sampling of Biophysical Structure.
SIAM J. Sci. Comput.
Peter Minary, Mark E. Tuckerman, Glenn J. Martyna
2008 J jnl
Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer.
IBM J. Res. Dev.
Eric J. Bohm, Abhinav Bhatele, Laxmikant V. Kalé, Mark E. Tuckerman, Sameer Kumar, John A. Gunnels, Glenn J. Martyna
2004 J jnl
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
J. Comput. Chem.
Ramkumar V. Vadali, Yan Shi, Sameer Kumar, Laxmikant V. Kalé, Mark E. Tuckerman, Glenn J. Martyna