Raymond Wang's Projects
BAGEL, an open-access quantum chemistry simulation package. Highly efficient parallel C++ implementation for large molecular systems.
PointNet-based 3D deep learning model designed for decoding the structure-property relationship for generic crystalline materials.
Currently only open-source a scaffold of the drug lead molecule generator using small LSTM network. More code will be released once we publish our work.
Graph convolutional neural network (GCN) for molecular and solid-state materials property predictions.
Tutorial on how to build a Linux computer cluster with Slurm scheduler. Author affiliated to Northwestern Universty Research Computing Service.
Machine learning regression and classification model templates on multiple platforms including PyTorch, scikit-learn, and Spark MLLib.
Plot phonon band structure and fix the ordering problem in Phonopy
Github pages
Some applications of genetic programming-based symbolic regression (GPSR) in materials science.
BS Thesis