zjujdj

InteractionGraphNet

InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening

IGN

InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions

MetalProGNet

SuperAtomicCharge

Out-of-the-box Deep Learning Prediction of Atomic Partial Charges by Graph Representation and Transfer Learning

DeepPpIScore

nl_docking_benchmark

How Good Are Current Docking Programs at Nucleic acids-ligand Docking? a Comprehensive Evaluation

Smiles2vec

Proof of the concept implementation of smiles2vec paper

CheMixNet

Official Repository for CheMixNet: Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations

ConvolutionalGraphModel

Convolutional graph model for predicting molecular properties from molecular graph

DataCastle-Drug-Competition-1th-Place

DataCastle 基于人工智能的分子药物筛选 冠军

DeepChemStable

DeepChemStable: chemical stability prediction using attention-based graph convolution network

DeepDTA

ensemble

Inception-v4

Inception-v4, Inception - Resnet-v1 and v2 Architectures in Keras

kekulescope

Code for KekuleScope

keras-gcn

Keras implementation of Graph Convolutional Networks

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

neural-fingerprint-in-GNN

Convolutional nets which can take molecular graphs of arbitrary size as input.

ShiArthur03

SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks