The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

a molecular descriptor calculator

Descriptor computation(chemistry) and (optional) storage for machine learning

A Cuda/Thrust implementation of fingerprint similarity searching

A set of graph/networks analysis functions in Octave. This fork focuses on MATLAB compatibility.

Message Passing Neural Networks for Molecule Property Prediction

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

MATH 7243 - Machine Learning and Statistical Learning Theory, Northeastern University Department of Mathematics

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

resources for graph convolutional networks （图卷积神经网络相关资源）

Implementation of Graph Convolutional Networks in TensorFlow

Natural Langauge Processing using Disaster Tweets