microsoft/molecule-generation
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
PythonMIT
Issues
- 5
How to integrate custom atom features?
#75 opened by feyhong1112 - 4
- 1
Decode more than one molecule from one latent
#73 opened by cankobanz - 5
- 21
- 5
Tensorflow warnings when using encode
#56 opened by peetceenatoo - 7
Help in finetuning generator
#21 opened by gmseabra - 2
Provided model cannot be used with the new Tensorflow pickle loader. (module tensorflow.python.training.tracking missing)
#67 opened by latendresse - 1
- 5
preprocess need too many time AND how use my csv to generate the train.smiles and valid.smiles
#66 opened by yuzhou2333 - 4
Optimising latent vectors for objective
#64 opened by linminhtoo - 3
Computing likely next actions
#63 opened by ryspark - 4
libdevice not found during training using default conda environment on Ubuntu 22.04.2 with a RTX A4000
#61 opened by phcavelar - 5
- 0
Add tests covering CLI and the model wrappers
#12 opened by kmaziarz - 1
Data Preprocessing
#53 opened by amarye - 1
- 1
- 11
IndexError: pop from empty list
#48 opened by ZhouChenghui - 2
where is the training datasets?
#46 opened by mapengsen - 2
- 2
Missing dependency for GPU
#18 opened by gmseabra - 1
Query about data split!
#44 opened by mukhergm - 3
Clarification: correct_edge_choices is array of all zeros, while valid_edge_choices has a few candidates
#42 opened by HiokHian - 2
- 2
Motif embeddings
#41 opened by HiokHian - 6
Pre-training model download link failed
#38 opened by lonngxiang - 0
- 1
MoLeR inference server hangs on invalid SMILES
#15 opened by kmaziarz - 2
M1 Mac problem
#31 opened by MKCarter - 9
Make CLI support all relevant model types
#13 opened by kmaziarz - 1
- 0
Improve and clean up the visualisers
#23 opened by kmaziarz - 1
Scaffold constrained search
#4 opened by rohanvarm - 1
Trouble using GPU
#3 opened by rohanvarm - 0
Tensorflow warnings are not actually suppressed
#19 opened by kmaziarz - 0
- 0
Properly support CGVAE
#14 opened by kmaziarz