zjujdj

ABFE_workflow

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

CheMixNet

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

chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

DeepPpIScore

IGN

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

InteractionGraphNet

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

MetalProGNet

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

SuperAtomicCharge

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

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

zjujdj/IGN

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

zjujdj/MetalProGNet

zjujdj/DeepPpIScore

zjujdj/SuperAtomicCharge

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

zjujdj/nl_docking_benchmark

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

zjujdj/Smiles2vec

Proof of the concept implementation of smiles2vec paper

zjujdj/ABFE_workflow

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

zjujdj/CheMixNet

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

zjujdj/chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

zjujdj/ConvolutionalGraphModel

Convolutional graph model for predicting molecular properties from molecular graph

zjujdj/DataCastle-Drug-Competition-1th-Place

DataCastle 基于人工智能的分子药物筛选 冠军

zjujdj/DeepChemStable

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

zjujdj/DeepDTA

zjujdj/ensemble

zjujdj/deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

zjujdj/Inception-v4

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

zjujdj/kekulescope

Code for KekuleScope

zjujdj/keras-gcn

Keras implementation of Graph Convolutional Networks

zjujdj/keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

zjujdj/neural-fingerprint

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

zjujdj/neural-fingerprint-in-GNN

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

zjujdj/ShiArthur03

zjujdj/SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks