Pinned Repositories
2D_perovskite_synthesizability
alignn
Atomistic Line Graph Neural Network
awesome-ai-painting
AI绘画资料合集(包含国内外可使用平台、使用教程、参数教程、部署教程、业界新闻等等) stable diffusion tutorial、disco diffusion tutorial、 AI Platform
BestPractices
Things that you should (and should not) do in your Materials Informatics research.
blog
Everything about database,business.(Most for PostgreSQL).
CGAT
Crystal graph attention neural networks for materials prediction
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
classical-RPP
Global optimization of Ruddlesden-Popper perovskites using a classical potential.
Crystal-Twins
zyfYifan's Repositories
zyfYifan/DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
zyfYifan/nmp_qc
Our own implementation of Neural Message Passing for Computer Vision paper
zyfYifan/SchNet
SchNet - a deep learning architecture for quantum chemistry
zyfYifan/magpie_python
Python version of magpie attribute generators.