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wengong-jin
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icml18-jtnn
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
MIT License
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Kekulization Error
#65
Yuvaraj7UV
opened
1 year ago
4
Pre-trained model weights
#64
anamika-yadav99
closed
1 year ago
1
Python2to3
#63
maykcaldas
closed
1 year ago
1
How are the logp-sa scores in the training data computed?
#62
zichaow
opened
2 years ago
0
Vectorize loss
#61
tsa87
closed
3 years ago
0
importError: cannot import name 'flatten_tensor' from 'nnutils'
#60
sbanwaskar
opened
3 years ago
0
DataParallel issues
#59
dbjhbyun
closed
4 years ago
1
preprocess.py error with custom data
#58
jenna1701
closed
4 years ago
0
gen_latent.py: smile code not found
#57
chaitanyadwivedii
opened
4 years ago
1
vocab size
#56
ziqi92
closed
4 years ago
2
Questions on Spanning Tree
#55
ChampagneLee
closed
4 years ago
1
MAX_NB measuring
#54
minstar
opened
4 years ago
0
Scaffold Molecule for ZINC dataset
#53
ksh981214
opened
4 years ago
0
A problem while I run preprocess.py
#52
zoey1996
opened
4 years ago
2
System Requirements
#51
MohsenFazaeli
opened
4 years ago
0
the program is not using GPU
#50
shalijiang
closed
4 years ago
1
Necessity of benzynes and penzynes default values
#49
wderekjones
opened
4 years ago
0
Cannot load vocab -- mol is None
#48
tawe141
opened
4 years ago
0
Deriving MolVAE Vocabulary requires Scipy, but it's not in the requirements.txt
#47
tawe141
opened
5 years ago
0
Any documentation about the fast version?
#46
toushi68
opened
5 years ago
0
update line data[0]
#45
abhik1368
opened
5 years ago
0
is '#Predict stop' in jtnn_dec.py topological prediction?
#44
anny0316
opened
5 years ago
2
reconstruct and gen_latent for fast_jtnn
#43
apbusia
opened
5 years ago
1
change data[0] to data.item()
#42
asawanggaa
opened
5 years ago
0
Still can't get the same reconstruct score.
#41
manurubo
opened
5 years ago
1
How to obtain the result numbers after running sampler.py
#40
huangwb
closed
5 years ago
1
Bug on icml18-jtnn/fast_jtnn/chemutils.py", line 324, in check_aroma
#39
huangwb
opened
5 years ago
1
About a bug in File "icml18-jtnn/fast_jtnn/chemutils.py",
#38
huangwb
closed
5 years ago
1
is this a type error in jtnn_vae?
#37
asawanggaa
closed
5 years ago
1
CUDA out of memory?
#36
jiuwuzhi
closed
5 years ago
2
AttributeError: 'MolTreeNode' object has no attribute 'cid'
#35
lihan1997
closed
5 years ago
2
Exception: Explicit valence for atom # 4 C, 5, is greater
#34
ManvithaPonnapati
closed
5 years ago
2
Index Error in MPN.py
#33
maxbernhard
closed
5 years ago
3
fast molopt
#32
redBirdTx
opened
5 years ago
1
clarification needed on the README in the fast_molvae folder
#31
redBirdTx
closed
5 years ago
1
return zero tensor instead of tensor of size zero from stereo loss
#30
ceroth
closed
5 years ago
0
Runtime error while generating latent features for own data
#29
NamanChuriwala
opened
5 years ago
0
Generating Vocab.txt
#28
NamanChuriwala
closed
5 years ago
3
Training vaetrain.py in Molvae
#27
NamanChuriwala
closed
5 years ago
0
Error getting latent molecule representation - JTNNVAE fails to initialize
#26
jgmeyerucsd
opened
5 years ago
3
about timing
#25
ghost
opened
5 years ago
1
RuntimeError in molopt/pretrain.py
#24
MinkyuHa
closed
5 years ago
2
Using metric different from octanol-water partition coefficients (logP) in Bayesian Optimization
#23
NamanChuriwala
opened
5 years ago
0
Training a deep neutral network instead of SPG
#22
NamanChuriwala
closed
5 years ago
0
RuntimeError: grad can be implicitly created only for scalar outputs
#21
NamanChuriwala
opened
5 years ago
3
'module' object has no attribute 'MatrixInversePSD'
#20
NamanChuriwala
closed
5 years ago
2
Inconsistency between Eq. 15 and jtmpn.py:L81-L108?
#19
BarclayII
opened
5 years ago
0
No file called model.4
#18
NamanChuriwala
closed
5 years ago
3
about molvae/sample.py
#17
MinkyuHa
closed
6 years ago
1
Small molecule error
#16
bslakman
closed
6 years ago
2
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