raymond-yiqunwang
Ph.D. in Chemistry | AI for Science | Drug Discovery | Materials Informatics
ByteDance AI LabChicago, IL
Pinned Repositories
AI-Feynman
BAGEL_dev
BAGEL, an open-access quantum chemistry simulation package. Highly efficient parallel C++ implementation for large molecular systems.
DATA_SCI423_proj
deepKNet
PointNet-based 3D deep learning model designed for decoding the structure-property relationship for generic crystalline materials.
DrugAI_MolGen
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.
GCN_dev
Graph convolutional neural network (GCN) for molecular and solid-state materials property predictions.
INS_simulator
MLlib
Machine learning regression and classification model templates on multiple platforms including PyTorch, scikit-learn, and Spark MLLib.
phonon_bandplot
Plot phonon band structure and fix the ordering problem in Phonopy
Symbolic_Regression_GP
Some applications of genetic programming-based symbolic regression (GPSR) in materials science.
raymond-yiqunwang's Repositories
raymond-yiqunwang/deepKNet
PointNet-based 3D deep learning model designed for decoding the structure-property relationship for generic crystalline materials.
raymond-yiqunwang/phonon_bandplot
Plot phonon band structure and fix the ordering problem in Phonopy
raymond-yiqunwang/GCN_dev
Graph convolutional neural network (GCN) for molecular and solid-state materials property predictions.
raymond-yiqunwang/DrugAI_MolGen
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.
raymond-yiqunwang/INS_simulator
raymond-yiqunwang/MLlib
Machine learning regression and classification model templates on multiple platforms including PyTorch, scikit-learn, and Spark MLLib.
raymond-yiqunwang/Symbolic_Regression_GP
Some applications of genetic programming-based symbolic regression (GPSR) in materials science.
raymond-yiqunwang/AI-Feynman
raymond-yiqunwang/BAGEL_dev
BAGEL, an open-access quantum chemistry simulation package. Highly efficient parallel C++ implementation for large molecular systems.
raymond-yiqunwang/DATA_SCI423_proj
raymond-yiqunwang/mini-Quest_NUIT
Tutorial on how to build a Linux computer cluster with Slurm scheduler. Author affiliated to Northwestern Universty Research Computing Service.
raymond-yiqunwang/MIT_miner
raymond-yiqunwang/raymond-yiqunwang.github.io
Github pages
raymond-yiqunwang/Time_Evolutionary_Wavepacket
BS Thesis