Dr. Adam Lahouari

Dr. Adam Lahouari

adam.lahouari@nyu.edu

My research focuses on developing machine learning potentials for various crystal structures using active learning and fine-tuning approaches to improve simulation accuracy and efficiency.
I obtained my PhD in theoretical chemistry at Sorbonne University under the supervision of Professor Jean-Philip Piquemal and Associate Professor Johannes Richardi, where I explored the reactivity of metallic nanoparticles. Initially, I used reactive force fields to model bond formation and breaking. Later, I incorporated machine learning methods to simulate complex reactivity on gold, achieving better predictive accuracy.
Before this, I completed a double Master’s degree at the University of Lille in France and Krakow, Poland, where I implemented symmetry functions to reduce quantum calculation costs and investigated self-assembled monolayers on gold.
My expertise includes quantum calculations, molecular dynamics, machine learning, and statistical analysis, with a focus on developing automated workflows.