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MEGNET

roost

Representation Learning from Stoichiometry

CrabNet

Predict materials properties using only the composition information!

CGCNN_tutorial

Crystal Graph Convolutional Neural Networks tutorial

MEGNet_PyTorch

CTGNN

Multi-dimentional Information Integrated Graph Neural Network for Sequential Recommendation

voltages-of-battery-electrodes

Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes

bandgapboraterpred

Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials

DomainAdaptation-CGCNN

This repo contains code and artefacts for domain adaptation-based crystal graph convolution neural network (CGCNN) for predictions of experimental band gaps from crystal lattice.

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

defect_GNN_gen_1

Accelerating Defect Prediction in Semiconductors Using Graph Neural Networks

PytorchGeometricTutorial

Pytorch Geometric Tutorials

MLORR

BandGapPredictor

Predict the band gap energy for inorganic materials

Perovskites-Bandgap-Prediction

garnetdnn

This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals.

Perovskite-Prediction

Predicting new perovskites with ensemble Machine Learning algorithms

perovskite_ML

Perovskite-Device-Doctor

Identification of the Dominant Recombination Process for Perovskite Solar Cells Based on Machine Learning

perovskite-oxide-stability-prediction

code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds

perovskite-ML

Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX3 and A2BB’X6

bandgap

bandgap_machinelearning

机器学习方法预测材料的带隙

MAST-ML

MAterials Simulation Toolkit for Machine Learning (MAST-ML)

TestStabilityML

notebooks

Neural-Networks-in-Pytorch

Logistic Regression, ANN, CNN and RNN implemented using Pytorch

ML-from-Scratch

ML From Scratch

formation_energy_prediction

0.0

Transparent-Semiconductors

Predict transparent semiconductors using machine learning