wengong-jin icml18-jtnn issues

wengong-jin / icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

MIT License

505 stars 189 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

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