wengong-jin/icml18-jtnn

Issues

• Kekulization Error

  #65 opened 2 years ago by Yuvaraj7UV
  4

• Pre-trained model weights

  #64 opened 2 years ago by anamika-yadav99
  1

• 'module' object has no attribute 'MatrixInversePSD'

  #20 opened 6 years ago by NamanChuriwala
  2

• RuntimeError: grad can be implicitly created only for scalar outputs

  #21 opened 6 years ago by NamanChuriwala
  3

• How are the logp-sa scores in the training data computed?

  #62 opened 3 years ago by zichaow
  0

• about timing

  #25 opened 6 years ago by msnnamazi
  1

• A problem while I run preprocess.py

  #52 opened 5 years ago by zoey1996
  2

• importError: cannot import name 'flatten_tensor' from 'nnutils'

  #60 opened 4 years ago by sbanwaskar
  0

• DataParallel issues

  #59 opened 4 years ago by dbjhbyun
  1

• vocab size

  #56 opened 4 years ago by ziqi92
  2

• preprocess.py error with custom data

  #58 opened 5 years ago by jenna1701
  0

• gen_latent.py: smile code not found

  #57 opened 5 years ago by chaitanyadwivedii
  1

• Questions on Spanning Tree

  #55 opened 5 years ago by ChampagneLee
  1

• MAX_NB measuring

  #54 opened 5 years ago by minstar
  0

• RuntimeError in molopt/pretrain.py

  #24 opened 6 years ago by MinkyuHa
  2

• Scaffold Molecule for ZINC dataset

  #53 opened 5 years ago by ksh981214
  0

• System Requirements

  #51 opened 5 years ago by MohsenFazaeli
  0

• the program is not using GPU

  #50 opened 5 years ago by shalijiang
  1

• Necessity of benzynes and penzynes default values

  #49 opened 5 years ago by wderekjones
  0

• Cannot load vocab -- mol is None

  #48 opened 5 years ago by tawe141
  0

• Deriving MolVAE Vocabulary requires Scipy, but it's not in the requirements.txt

  #47 opened 5 years ago by tawe141
  0

• sample_prior in sample.py

  #13 opened 6 years ago by Oktai15
  10

• Any documentation about the fast version?

  #46 opened 5 years ago by toushi68
  0

• reconstruct and gen_latent for fast_jtnn

  #43 opened 5 years ago by apbusia
  1

• No file called model.4

  #18 opened 6 years ago by NamanChuriwala
  3

• is '#Predict stop' in jtnn_dec.py topological prediction?

  #44 opened 5 years ago by anny0316
  2

• Can't train a model with the same reconstruct score as your model.

  #15 opened 6 years ago by manurubo
  7

• change data[0] to data.item()

  #42 opened 6 years ago by asawanggaa
  0

• Still can't get the same reconstruct score.

  #41 opened 6 years ago by manurubo
  1

• How to obtain the result numbers after running sampler.py

  #40 opened 6 years ago by huangwb
  1

• Bug on icml18-jtnn/fast_jtnn/chemutils.py", line 324, in check_aroma

  #39 opened 6 years ago by huangwb
  1

• About a bug in File "icml18-jtnn/fast_jtnn/chemutils.py",

  #38 opened 6 years ago by huangwb
  1

• is this a type error in jtnn_vae?

  #37 opened 6 years ago by asawanggaa
  1

• CUDA out of memory?

  #36 opened 6 years ago by jiuwuzhi
  2

• AttributeError: 'MolTreeNode' object has no attribute 'cid'

  #35 opened 6 years ago by lihan1997
  2

• Index Error in MPN.py

  #33 opened 6 years ago by maxbernhard
  3

• Exception: Explicit valence for atom # 4 C, 5, is greater

  #34 opened 6 years ago by ManvithaPonnapati
  2

• fast molopt

  #32 opened 6 years ago by redBirdTx
  1

• clarification needed on the README in the fast_molvae folder

  #31 opened 6 years ago by redBirdTx
  1

• Training a deep neutral network instead of SPG

  #22 opened 6 years ago by NamanChuriwala
  0

• Error getting latent molecule representation - JTNNVAE fails to initialize

  #26 opened 6 years ago by jgmeyerucsd
  3

• Runtime error while generating latent features for own data

  #29 opened 6 years ago by NamanChuriwala
  0

• Training vaetrain.py in Molvae

  #27 opened 6 years ago by NamanChuriwala
  0

• Generating Vocab.txt

  #28 opened 6 years ago by NamanChuriwala
  3

• Using metric different from octanol-water partition coefficients (logP) in Bayesian Optimization

  #23 opened 6 years ago by NamanChuriwala
  0

• Inconsistency between Eq. 15 and jtmpn.py:L81-L108?

  #19 opened 6 years ago by BarclayII
  0

• about molvae/sample.py

  #17 opened 6 years ago by MinkyuHa
  1

• Small molecule error

  #16 opened 6 years ago by bslakman
  2

• Commentary about your work

  #14 opened 6 years ago by benstaf
  0

• A TypeError of one function in chemutils.py

  #12 opened 7 years ago by limaosen0
  0