Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. - Christophe Narth; Louis Lagardère; Étienne Polack; Nohad Gresh; Qiantao Wang; David R. Bell; Joshua A. Rackers; Jay W. Ponder; Pengyu Y. Ren; Jean-Philip Piquemal (J. Comput. Chem., 2016)

Hierarchical Learning in Euclidean Neural Networks. - Joshua A. Rackers; Pranav Rao (CoRR, 2022)

A recipe for cracking the quantum scaling limit with machine learned electron densities. - Joshua A. Rackers; Lucas Tecot; Mario Geiger; Tess E. Smidt (Mach. Learn. Sci. Technol., 2023)

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; et al. (CoRR, 2024)

Strain Problems Got You in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations. - Ewan R. S. Wallace; Nathan C. Frey; Joshua A. Rackers (J. Chem. Inf. Model., 2025)