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wengong-jin
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hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
MIT License
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Purpose of "assm_cands"
#53
rogerthat-0420
opened
1 month ago
0
Cant kekulize molecule while running get_vocab.py
#52
rogerthat-0420
opened
4 months ago
3
size mismatch when load chembl-pretrained ckpt
#51
wuyongyi
opened
1 year ago
0
Preprocess Error————————Broken pipe
#50
yuzhou2333
opened
1 year ago
0
If anyone has done fine tuning, please share environment.yaml
#49
rokieplayer20
opened
1 year ago
1
ZeroDivisionError when size smaller than 1000 using single mode
#48
phys-chem
opened
1 year ago
0
vocab size of data/chembl/vocab.txt: 5623, but when get_vocab.py the new vocab.txt is 5625
#47
bsaldivaremc2
opened
1 year ago
3
Finetune result interpretation
#46
orubaba
opened
1 year ago
0
Some motifs in generated vocabulary are not parseable for rdkit
#45
suyufeng
opened
2 years ago
0
Pretrained chembl model requires old rdkit
#44
roselightheart
opened
2 years ago
2
AssertionError
#43
orubaba
opened
2 years ago
12
TypeError: forward() missing 2 required positional arguments: 'y_orders' and 'beta'
#42
amir-tagh
opened
2 years ago
2
Various fixes
#41
muammar
opened
2 years ago
0
TypeError: can't convert cuda:0 device type tensor to numpy. Use Tensor.cpu() to copy the tensor to host memory first
#40
amir-tagh
opened
2 years ago
2
Getting error while running pip install .
#39
Shredderroy
opened
2 years ago
3
IndexError: tuple index out of range
#38
amir-tagh
opened
2 years ago
12
Update README.md
#37
gtteixeira
opened
2 years ago
0
Unrecognized arguments: --nsamples 1000
#36
gtteixeira
opened
2 years ago
1
Move tensor to CPU before converting them to numpy.
#35
muammar
closed
2 years ago
0
README error
#34
muammar
opened
2 years ago
7
PicklingError("Can't pickle <class 'Boost.Python.ArgumentError'>: import of module 'Boost.Python failed")'
#33
orubaba
closed
1 year ago
7
how to convert the chembl checkpoint kept file to an binary format
#32
erbb2
opened
2 years ago
0
All assm_labels are zero?
#31
Luckick
opened
2 years ago
0
Fix Kekulize error
#30
ConnorBarnhill
closed
2 years ago
0
Question about constraint optimization
#29
Lung-Yi
opened
3 years ago
0
Question Polymer Data
#28
vthost
opened
3 years ago
0
Vocabulary
#27
vthost
opened
3 years ago
0
chemprop_model details
#26
gdev7
opened
3 years ago
2
Regarding relation between train_pairs.txt and mol.txt
#25
saurav211292
opened
3 years ago
0
Chem.Kekulize(mol) error
#24
Nokimann
opened
3 years ago
3
Regarding structural motifs (bee hives)
#23
hwidong-na
closed
3 years ago
3
Out-of-memory occurs at preprocessing training data
#22
hwidong-na
closed
3 years ago
2
Extracting latent vector for a molecule
#21
michal-pikusa
opened
3 years ago
5
error with the latest version of rdkit (2021.03.1)
#20
byooooo
closed
3 years ago
4
Why does the model select the first motif embedding as the whole molecule embedding?
#19
goznxn
opened
3 years ago
2
Key error during preprocesssing
#18
WillButAgain
opened
3 years ago
6
Getting error when run vae_train.py
#17
SejeongPark8354
opened
3 years ago
4
Getting error during vocab generation for graph translation.
#16
SejeongPark8354
closed
4 years ago
0
Issue #14 fixed
#15
mateuszrezler
opened
4 years ago
0
Getting error while generating vocabulary
#14
aliraza-ece
opened
4 years ago
6
About the novelty of the model
#13
Levishery
opened
4 years ago
0
Why are the inputs of HierVAE.decoder different from that of other models?
#12
WhatAShot
opened
4 years ago
2
What are the meanings of the metrics implemented in the /generation/decoder.py?
#11
WhatAShot
opened
4 years ago
1
What is the technical differences between the models in ./generation/poly_hgraph and /hgraph?
#10
WhatAShot
opened
4 years ago
1
Error raise when run preprocess.py in generation folder
#9
WhatAShot
closed
4 years ago
1
CUDA memory usage high for large --num_decode
#8
JamesALumley
closed
3 years ago
1
Question about the meaning of atom type classification
#7
HayeonLee
opened
4 years ago
1
no gnn_train.py in generation folder
#6
HayeonLee
closed
4 years ago
1
Size of tensors do not match
#5
MehdiABM
opened
4 years ago
1
MolGraph for cyclic structures
#4
rouzbeh-afrasiabi
closed
4 years ago
2
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