yingyingeryu

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

DARWIN

Interpretable discovery of materials using machine learning

DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

e3nn

A modular framework for neural networks with Euclidean symmetry

egnn

E(n) Equivariant Graph Neural Networks

flatband_PTR

using PTR model for the flat band prediction

GGNN4Science

imbalanced-learn

A Python Package to Tackle the Curse of Imbalanced Datasets in Machine Learning

Interpretable_AI_for_battery

Interpretable learning for electrode-voltage prediction and design of multivalent metal-ion batteries

voltages-of-battery-electrodes

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

yingyingeryu/voltages-of-battery-electrodes

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

yingyingeryu/Interpretable_AI_for_battery

Interpretable learning for electrode-voltage prediction and design of multivalent metal-ion batteries

yingyingeryu/cgcnn

Crystal graph convolutional neural networks for predicting material properties.

yingyingeryu/DARWIN

Interpretable discovery of materials using machine learning

yingyingeryu/DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

yingyingeryu/e3nn

A modular framework for neural networks with Euclidean symmetry

yingyingeryu/egnn

E(n) Equivariant Graph Neural Networks

yingyingeryu/flatband_PTR

using PTR model for the flat band prediction

yingyingeryu/GGNN4Science

yingyingeryu/imbalanced-learn

A Python Package to Tackle the Curse of Imbalanced Datasets in Machine Learning

yingyingeryu/ipcsp

Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings

yingyingeryu/m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

yingyingeryu/PGCGM

Source code for generating materials with 20 space groups using PGCGM

yingyingeryu/Physics-Informed-Neural-Networks

Investigating PINNs

yingyingeryu/PINNs

Schrodinger

yingyingeryu/TwoD_Structures

a series of python scripts to standardize 2D structures or other surface models