Projects
The following posts contain notes on various mini-projects that are relevant to my research. These notes are primarily a means to solidify my own understanding of various concepts. However, I hope that these posts can be useful to other chemical engineers who are getting started in the application of data science and machine learning to molecular simulations.
Neural-Network Potentials for Molecular Simulations
A series of posts explaining neural-network potentials.
Graph-Based Neural Networks for Predicting Molecular Properties
A series of posts explaining on the use of graph neural networks for molecular property prediction.