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awslabs
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dgl-lifesci
Python package for graph neural networks in chemistry and biology
Apache License 2.0
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Update contributors
#125
mufeili
closed
3 years ago
0
[fix] AttentiveFPBondFeaturizer
#124
xnuohz
closed
3 years ago
0
Error in AttentiveFPBondFeaturizer
#123
xnuohz
closed
3 years ago
2
Support Neural Fingerprint for Custom Datasets and MoleculeNet
#122
mufeili
closed
3 years ago
0
[Test] Add Test for Neural Fingerprint
#121
mufeili
closed
3 years ago
0
[Model] Add Neural Fingerprint
#120
mufeili
closed
3 years ago
0
Update attentivefp.py
#119
xiaohongniua
closed
3 years ago
3
Add Script for Cleaning up Cached Local Files for Reaction Prediction
#118
mufeili
closed
3 years ago
0
ACNN not working with dgl batch
#117
manangoel99
opened
3 years ago
10
Hot Fix for Reaction Center Prediction
#116
mufeili
closed
3 years ago
0
Update Doc for Attention Visualization
#115
mufeili
closed
3 years ago
0
Make the message passing normalizer an argument for GCN
#114
mufeili
closed
3 years ago
2
Why does GCNLayer have norm="none"?
#113
haozhu233
closed
3 years ago
2
Add Example for ConcatFeaturizer and Update Doc
#112
mufeili
closed
3 years ago
3
Update import from dgl to dgl.data.utils
#111
padr31
closed
3 years ago
0
[Example] Pre-train GNNs
#110
wenx00
closed
3 years ago
3
respect sanitize molecule flag when removing hydrogens
#109
JoshuaMeyers
closed
4 years ago
0
rexgen_direct notebook error
#108
eacwecwecd
closed
4 years ago
6
binding_affinity_prediction import error
#107
JoshuaMeyers
closed
4 years ago
4
Update to 0.2.6
#106
mufeili
closed
4 years ago
0
Wrong Import at csv_dataset.py
#105
AllanSCosta
opened
4 years ago
1
Pre-trained Models on MoleculeNet
#104
mufeili
closed
4 years ago
0
[MoleculeCSVDataset] Save and Load IDs for Valid Molecules
#103
mufeili
closed
4 years ago
0
Loading preprocessed datasets fails due to missing attribute 'valid_ids'
#102
sooheon
closed
4 years ago
2
IndexError: list index out of range
#101
atharvapurdue
closed
4 years ago
3
ranking of candidate products
#100
atharvapurdue
closed
3 years ago
8
DGLError: Expect number of features to match number of edges (MoleculeCSVDataset)
#99
kienerj
closed
4 years ago
2
TypeError: 'method' object is not subscriptable - (pretrained_model )
#98
atharvapurdue
closed
4 years ago
4
JTNN example does not work
#97
trinayan
closed
3 years ago
3
[Rexgen] Fix for DGL 0.5
#96
mufeili
closed
4 years ago
0
[Rexgen] IndexError: list index out of range
#95
mufeili
closed
4 years ago
5
[Release] Update to version 0.2.5
#94
mufeili
closed
4 years ago
0
[JTVAE] Broken Training Script
#93
mufeili
closed
2 years ago
4
[JTVAE] Follow-up Fix
#92
mufeili
closed
3 years ago
0
[JTVAE] Update for DGL 0.5
#91
mufeili
closed
4 years ago
0
Pretrain GIN models using UnlabeledSmiles
#90
skrsna
closed
4 years ago
4
Conda package
#89
hadim
opened
4 years ago
4
Fix for Lint Check
#88
mufeili
closed
4 years ago
0
[Dataset] Hot Fix for Invalid Molecules
#87
mufeili
closed
4 years ago
0
[Dataset] Add Datasets BBBP, ToxCast, SIDER, ClinTox
#86
mufeili
closed
4 years ago
0
MurckoScaffold Fix
#85
skrsna
closed
4 years ago
5
Murcko scaffolds doesn't work for certain SMILES
#84
skrsna
closed
4 years ago
4
[Dataset] BACE
#83
mufeili
closed
4 years ago
0
[Dataset] Add HIV from MoleculeNet
#82
mufeili
closed
4 years ago
0
[Dataset] MUV from MoleculeNet
#81
mufeili
closed
4 years ago
0
[Example] Support PR AUC for Classification on CSV Datasets
#80
mufeili
closed
4 years ago
0
[Eval] Add Support for PR AUC Metric
#79
mufeili
closed
4 years ago
0
[Dataset] Fix for Downloading Datasets
#78
mufeili
closed
4 years ago
0
PotentialNet model and graph constructor
#77
cyhFlight
closed
3 years ago
2
[Example] Bug Fix for Molecular Property Prediction on A CSV Dataset
#76
mufeili
closed
4 years ago
0
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