Pinned Repositories
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
Graphormer
Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.
maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
ml
机器学习，降维、分类、回归等常用方法和示例
tutorials-repository
算法学习、工程应用的资源集合 尤其是AI guide或者tutorials
vasppy
A Python suite for manipulating VASP input and output
zhouyansong's Repositories
zhouyansong/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
zhouyansong/Graphormer
Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.
zhouyansong/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
zhouyansong/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
zhouyansong/ml
机器学习，降维、分类、回归等常用方法和示例
zhouyansong/tutorials-repository
算法学习、工程应用的资源集合 尤其是AI guide或者tutorials
zhouyansong/vasppy
A Python suite for manipulating VASP input and output