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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 Doc
#174
mufeili
closed
2 years ago
0
Problem while using the demo examples/property_prediction/csv_data_configuration/
#173
dywlkji
closed
2 years ago
4
Update default number of processes to 1
#172
marcossilva
closed
2 years ago
0
Problem loading train_set of rexgen_direct example for local training
#171
marcossilva
opened
2 years ago
3
[Bug Fix] PDBBind
#170
mufeili
closed
2 years ago
0
The default PretrainAtomFeaturizer does not work for the ClinTox dataset.
#169
shuix007
opened
2 years ago
1
Fix Misalignment in PDBBind
#168
mufeili
closed
2 years ago
0
Release of 0.2.9
#167
mufeili
closed
2 years ago
0
Question on the pre-trained model name and code
#166
kangqiyue
closed
2 years ago
4
Error when using mol_to_bigraph with node featurizer
#165
lvkd84
closed
2 years ago
2
JTVAE's `pretrain` script results raises due to mismatched dtypes
#164
siboehm
opened
2 years ago
4
how to use pre-trained model correctly?
#163
karin0018
opened
2 years ago
2
Pretrained models' in_feat dimension error
#162
jypeng28
closed
2 years ago
4
Target size (torch.Size([128, 12])) must be the same as input size (torch.Size([1, 12]))
#161
rajarshiche
opened
2 years ago
2
[Example] Update Hyperparameters
#160
mufeili
closed
2 years ago
0
[Example] Multitask Molecular Property Prediction with GNN
#159
mufeili
closed
2 years ago
0
PotentialNet edge dimension error
#158
and-tos
opened
2 years ago
4
Which featurizers should work with smiles_to_bigraph?
#157
dmmiller612
closed
2 years ago
2
error g.ndata.pop ('h')
#156
ph-mehdi
closed
2 years ago
2
load_pretrained
#155
ph-mehdi
closed
2 years ago
10
Minor Fix for MGCN
#154
mufeili
closed
3 years ago
0
Fix device placement in ogbg_ppa graph property prediction example
#153
ekorman
closed
3 years ago
1
No module named 'dgl.nn.functional'
#152
iso-p
closed
3 years ago
8
MGCN Edge embedding
#151
NicoRenaud
closed
3 years ago
1
GPU slower than CPU
#150
xnuohz
closed
3 years ago
6
Make RDKit Optional for Utils
#149
mufeili
closed
3 years ago
0
Utils that do not use RDKit
#148
jadolfbr
closed
3 years ago
1
[Release] 0.2.8
#147
mufeili
closed
3 years ago
0
[Model] Set Bias to be True by default for GAT and GATPredictor
#146
mufeili
closed
3 years ago
0
[Split] Fix Scaffold Split
#145
mufeili
closed
3 years ago
0
Scaffold splitter functionality unexpected behavior?
#144
phil-fradkin
closed
3 years ago
2
Masks in Meter.update()
#143
and-tos
opened
3 years ago
1
[Release] 0.2.7
#142
mufeili
closed
3 years ago
0
Fix JTVAE
#141
mufeili
closed
3 years ago
0
pretrain models best architecture vs target
#140
thegodone
closed
3 years ago
1
Adding PAGTN model with tests
#139
VIGNESHinZONE
closed
3 years ago
1
Adding PAGTN featurizers along with tests
#138
VIGNESHinZONE
closed
3 years ago
3
PAGTN imeplementation
#137
VIGNESHinZONE
closed
3 years ago
4
Dataset download is not working with multiple jobs and load set to true
#136
VIGNESHinZONE
closed
3 years ago
2
In rexgen example: Enabled reactants and products without bonds.
#135
mar-volk
closed
3 years ago
0
Rexgen example errors when reactants or products have no bonds
#134
mar-volk
closed
3 years ago
0
[Utils] Add Timestep in Early Stopping
#133
mufeili
closed
3 years ago
1
dgllife.utils.early_stop write out epoch in checkpoint
#132
and-tos
closed
3 years ago
2
In rexgen example: Enable training on GPU and evaluation on CPU
#131
mar-volk
closed
3 years ago
0
Train rexgen on GPU and evaluate on CPU
#130
mar-volk
closed
3 years ago
0
Disable Caching Molecular Graphs by Default
#129
mufeili
closed
3 years ago
0
Fixed bug in rexgen example to enable evaluation on CPU.
#128
mar-volk
closed
3 years ago
1
Rexgen example on CPU
#127
mar-volk
closed
3 years ago
0
TF backend support
#126
popfido
closed
3 years ago
9
Update contributors
#125
mufeili
closed
3 years ago
0
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