Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. - Olivier Adjoua; Louis Lagardère; Luc-Henri Jolly; Arnaud Durocher; Thibaut Very; Isabelle Dupays; Zhi Wang 021; Théo Jaffrelot Inizan; Frédéric Célerse; Pengyu Y. Ren; Jay W. Ponder; Jean-Philip Piquemal (CoRR, 2020)

AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1. - Dina El Ahdab; Louis Lagardère; Zeina Hobaika; Théo Jaffrelot Inizan; Frédéric Célerse; Nohad Gresh; Richard G. Maroun; Jean-Philip Piquemal (J. Chem. Inf. Model., 2025)

System of Agentic AI for the Discovery of Metal-Organic Frameworks. - Théo Jaffrelot Inizan; Sherry Yang 001; Aaron D. Kaplan; Yen-hsu Lin; Jian Yin 030; Saber Mirzaei; Mona Abdelgaid; Ali H. Alawadhi; KwangHwan Cho; Zhiling Zheng; Ekin Dogus Cubuk; Christian Borgs; et al. (CoRR, 2025)

A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. - Dongjin Kim; Xiaoyu Wang; Peichen Zhong; Daniel S. King; Théo Jaffrelot Inizan; Bingqing Cheng (CoRR, 2025)