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/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
zyfYifan/interpret
Fit interpretable models. Explain blackbox machine learning.
zyfYifan/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
zyfYifan/surface-sampling
MCMC-based algorithm for sampling surface reconstructions
zyfYifan/BestPractices
Things that you should (and should not) do in your Materials Informatics research.
zyfYifan/2D_perovskite_synthesizability
zyfYifan/chemprop
Message Passing Neural Networks for Molecule Property Prediction
zyfYifan/m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
zyfYifan/PaddleHelix
Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集
zyfYifan/blog
Everything about database,business.(Most for PostgreSQL).
zyfYifan/alignn
Atomistic Line Graph Neural Network
zyfYifan/yolov5
YOLOv5 🚀 in PyTorch > ONNX > CoreML > TFLite
zyfYifan/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
zyfYifan/Crystal-Twins
zyfYifan/MOFormer
Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction
zyfYifan/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
zyfYifan/MatDeepLearn
MatDeepLearn, package for graph neural networks in materials chemistry
zyfYifan/understand-prompt
【🔞🔞🔞 内含不适合未成年人阅读的图片】基于我擅长的编程、绘画、写作展开的 AI 探索和总结：StableDiffusion 是一种强大的图像生成模型，能够通过对一张图片进行演化来生成新的图片。ChatGPT 是一个基于 Transformer 的语言生成模型，它能够自动为输入的主题生成合适的文章。而 Github Copilot 是一个智能编程助手，能够加速日常编程活动。
zyfYifan/ml-visuals
🎨 ML Visuals contains figures and templates which you can reuse and customize to improve your scientific writing.
zyfYifan/CGAT
Crystal graph attention neural networks for materials prediction
zyfYifan/icml18-jtnn
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
zyfYifan/pyband
band plot using python matplotlib
zyfYifan/GATGNN
Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction
zyfYifan/hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
zyfYifan/G-metaD
Metadynamics code on the G-space.
zyfYifan/Spin-Texture-VASP
Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures
zyfYifan/Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
zyfYifan/classical-RPP
Global optimization of Ruddlesden-Popper perovskites using a classical potential.
zyfYifan/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
zyfYifan/XGraphBoost