Learning

Machine Learning for Molecular Simulation and Property Prediction

Python for Scientific Computing → Capstone: ML-accelerated Molecular Simulation Project

This advanced graduate-level path equips learners with the skills to apply machine learning to accelerate molecular simulations and predict molecular properties. It covers essential computational chemistry and ML foundations, then dives into neural network potentials, QSPR models, active learning, and generative models, emphasizing practical implementation and data-driven discovery.