wengong-jin / hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

wengong-jin/hgraph2graph Issues

Key error during preprocesssing
Updated 4 months ago6
size mismatch when load chembl-pretrained ckpt
Updated 7 months ago
Preprocess Error————————Broken pipe
Updated 8 months ago
PicklingError("Can't pickle <class 'Boost.Python.ArgumentError'>: import of module 'Boost.Python failed")'
Closed a year ago7
Finetune result interpretation
Updated 8 months ago
AssertionError
Updated 9 months ago12
If anyone has done fine tuning, please share environment.yaml
Updated 9 months ago1
Out-of-memory occurs at preprocessing training data
Closed 3 years ago2
vocab size of data/chembl/vocab.txt: 5623, but when get_vocab.py the new vocab.txt is 5625
Updated a year ago3
ZeroDivisionError when size smaller than 1000 using single mode
Updated a year ago
chemprop_model details
Updated a year ago2
Getting error when run vae_train.py
Updated a year ago4
TypeError: forward() missing 2 required positional arguments: 'y_orders' and 'beta'
Updated a year ago2
Some motifs in generated vocabulary are not parseable for rdkit
Updated 2 years ago
Getting error while running pip install .
Updated 2 years ago3
Pretrained chembl model requires old rdkit
Updated 2 years ago2
Getting error while generating vocabulary
Updated 2 years ago6
TypeError: can't convert cuda:0 device type tensor to numpy. Use Tensor.cpu() to copy the tensor to host memory first
Updated 2 years ago2
IndexError: tuple index out of range
Updated 2 years ago12
README error
Updated 2 years ago7
Unrecognized arguments: --nsamples 1000
Updated 2 years ago1
Chem.Kekulize(mol) error
Updated 2 years ago3
how to convert the chembl checkpoint kept file to an binary format
Updated 3 years ago
All assm_labels are zero?
Updated 3 years ago
Question about constraint optimization
Updated 3 years ago
Extracting latent vector for a molecule
Updated 3 years ago5
Is there another script to avoid using Cuda?
Closed 4 years ago2
Why are the inputs of HierVAE.decoder different from that of other models?
Updated 3 years ago2
Question Polymer Data
Updated 3 years ago
Vocabulary
Updated 3 years ago
Regarding structural motifs (bee hives)
Closed 3 years ago3
Why does the model select the first motif embedding as the whole molecule embedding?
Updated 3 years ago2
Regarding relation between train_pairs.txt and mol.txt
Updated 3 years ago
error with the latest version of rdkit (2021.03.1)
Closed 3 years ago4
CUDA memory usage high for large --num_decode
Closed 3 years ago1
Getting error during vocab generation for graph translation.
Closed 4 years ago
Generation example not working
Updated 4 years ago5
About the novelty of the model
Updated 4 years ago
Question about the meaning of atom type classification
Updated 4 years ago1
What are the meanings of the metrics implemented in the /generation/decoder.py?
Updated 4 years ago1
What is the technical differences between the models in ./generation/poly_hgraph and /hgraph?
Updated 4 years ago1
Error raise when run preprocess.py in generation folder
Closed 4 years ago1
MolGraph for cyclic structures
Closed 4 years ago2
no gnn_train.py in generation folder
Closed 4 years ago1
Size of tensors do not match
Updated 4 years ago1
RuntimeError in in the polymers/ folder
Updated 4 years ago