Dr Amin Alibakhshi

Research summary

My research combines artificial intelligence, machine learning, and computational chemistry to understand and predict how molecules behave and interact. A major focus is developing machine-learning methods that can reproduce complex molecular interactions with high accuracy while being much faster than traditional quantum-mechanical calculations. This can make computer simulations of large biological systems, particularly proteins, more realistic and practical.

My current work focuses especially on developing machine-learned interatomic potentials for protein simulations. These models aim to learn from both high-quality quantum-mechanical calculations and experimental measurements, improving their accuracy, reliability, and ability to work across different proteins. Such simulations can help us better understand protein structure, motion, and interactions—processes that are central to areas such as drug discovery, molecular medicine, and biotechnology.

More broadly, I develop and critically assess AI-based molecular models, with particular emphasis on their accuracy, robustness, transferability, and scientific reliability.

Keywords

Machine Learning, AI, Molecular Simulation, Uncertainty Quantification, Computational Chemistry