Théo Jaffrelot Inizan

According to our database, Théo Jaffrelot Inizan authored at least 4 papers between 2020 and 2025.

Collaborative distances:

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

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, July, 2025

System of Agentic AI for the Discovery of Metal-Organic Frameworks.

Théo Jaffrelot Inizan, Sherry Yang, Aaron D. Kaplan, Yen-hsu Lin, Jian Yin, Saber Mirzaei, Mona Abdelgaid, Ali H. Alawadhi, KwangHwan Cho, Zhiling Zheng, Ekin Dogus Cubuk, Christian Borgs, Jennifer T. Chayes, Kristin A. Persson, Omar M. Yaghi

CoRR, April, 2025

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

2020

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, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Y. Ren, Jay W. Ponder, Jean-Philip Piquemal

CoRR, 2020