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Top 7 molecules open source projects

Graph convolution with tf.keras

✭ 47

Jupyter Notebook python machine-learning graph-algorithms graphs neural-networks networks molecules keras-tensorflow graph-networks graph-convolution tensorflow2 ragged-tensors

PDN

The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)

molecule-attention-transformer

Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules

✭ 46

python deep-learning transformers artificial-intelligence molecules

Deep-Drug-Coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

✭ 143

python Jupyter Notebook neural-network drug-discovery molecules autoencoders lstm-neural-networks denovo-design smiles-strings

gnn-lspe

Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022

✭ 165

python Jupyter Notebook shell graphs transformers attention representation-learning molecules message-passing lspe geometric-deep-learning graph-neural-networks graph-representation-learning gnn graph-deep-learning positional-encoding graph-transformer transformer-networks gnn-lspe

react-native-template

An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation configuration and CI

✭ 32

javascript react redux react-native eslint redux-saga architecture atoms molecules scenes saga reduxsauce apisauce

3DInfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

✭ 107

python graph molecules 3d graph-neural-networks self-supervised-learning graph-representation-learning pytorch-geometric gnn dgl-graph

1-7 of 7 molecules projects