Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / aimat-lab/gcnn_keras issues and pull requests

#123 - Energy force training issue

Issue - State: closed - Opened by Tacitus523 8 months ago - 5 comments

#121 - normalize the MEGAN parameter like the other one

Issue - State: open - Opened by thegodone 9 months ago

#120 - last commit error

Issue - State: open - Opened by thegodone about 1 year ago - 6 comments

#119 - Atomic and bond level features generated for DMPNN

Issue - State: open - Opened by Rhys-McAlister about 1 year ago - 2 comments

#118 - Using GPU with gcnn_keras

Issue - State: open - Opened by Rhys-McAlister about 1 year ago - 1 comment

#117 - Freezing weights and fine-tuning MPNN model

Issue - State: open - Opened by Rhys-McAlister about 1 year ago - 7 comments

#115 - About GNNExplain module and the future of explainability in kgcnn

Issue - State: open - Opened by juanramonua over 1 year ago - 2 comments

#114 - is current code compatible with tf 2.13 ?

Issue - State: open - Opened by thegodone over 1 year ago - 3 comments

#113 - adding PharmaHGT

Issue - State: open - Opened by thegodone over 1 year ago - 1 comment

#112 - GAE graph autoencoder

Issue - State: open - Opened by thegodone over 1 year ago

#110 - Using DimeNetPP implementation

Issue - State: closed - Opened by knc6 over 1 year ago - 2 comments

#109 - Refining coGN module

Pull Request - State: closed - Opened by robinruff almost 2 years ago

#108 - adding min best rmse for molecules regressions targets

Issue - State: closed - Opened by thegodone almost 2 years ago - 2 comments

#107 - adding rGIN & MoGAT

Pull Request - State: closed - Opened by thegodone almost 2 years ago

#106 - This is DGIN model architecture

Pull Request - State: closed - Opened by thegodone almost 2 years ago

#105 - fixed unittest

Pull Request - State: closed - Opened by the16thpythonist almost 2 years ago

#104 - adding directed GIN

Issue - State: closed - Opened by thegodone almost 2 years ago - 1 comment

#103 - ragged tensor gnnexplainer implementation for xai benchmarks

Pull Request - State: closed - Opened by the16thpythonist almost 2 years ago - 1 comment

#102 - using pandasTools from rdkit to load csv files

Issue - State: closed - Opened by thegodone almost 2 years ago - 1 comment

#101 - How to add compute_partial_charges into list of node features ?

Issue - State: closed - Opened by thegodone almost 2 years ago - 10 comments

#100 - Fix `test_data_visual_graph` unittest

Pull Request - State: closed - Opened by the16thpythonist about 2 years ago

#99 - Remove functools

Pull Request - State: closed - Opened by the16thpythonist about 2 years ago

#98 - Update test_data_visual_graph.py

Pull Request - State: closed - Opened by the16thpythonist about 2 years ago

#97 - fix test cases and megan. Add new VGD dataset

Pull Request - State: closed - Opened by the16thpythonist about 2 years ago

#96 - adding balanced accuracy for Tox21 dataset

Issue - State: closed - Opened by thegodone about 2 years ago - 2 comments

#94 - last best models fix etc...

Issue - State: closed - Opened by thegodone about 2 years ago - 2 comments

#93 - XAI Benchmarks

Pull Request - State: closed - Opened by the16thpythonist about 2 years ago - 1 comment

#92 - fix megan

Pull Request - State: closed - Opened by the16thpythonist about 2 years ago

#91 - CMPNN not giving good result in kgcnn

Issue - State: closed - Opened by thegodone about 2 years ago - 1 comment

#90 - last RDKit v2022.09 support XYZ to mol conversion

Issue - State: closed - Opened by thegodone over 2 years ago - 1 comment

#89 - adding self loop in adj dense matrix

Issue - State: closed - Opened by thegodone over 2 years ago - 4 comments

#88 - Added MEGAN model

Pull Request - State: closed - Opened by the16thpythonist over 2 years ago

#87 - MAT dummy atom

Issue - State: closed - Opened by thegodone over 2 years ago - 5 comments

#86 - masks in MAT

Issue - State: closed - Opened by thegodone over 2 years ago - 7 comments

#85 - compute the dense euclidian distance

Issue - State: closed - Opened by thegodone over 2 years ago - 1 comment

#84 - adding the distance ragged to distance dense

Pull Request - State: closed - Opened by thegodone over 2 years ago

#83 - Adding initial MAT version of the code

Pull Request - State: closed - Opened by thegodone over 2 years ago - 1 comment

#82 - issue with casting to dense

Issue - State: closed - Opened by thegodone over 2 years ago - 18 comments

#81 - custom depths for atom and mol part

Pull Request - State: closed - Opened by thegodone over 2 years ago - 1 comment

#80 - fix GAT proparagation

Pull Request - State: closed - Opened by thegodone over 2 years ago - 1 comment

#79 - is GAT loop correct ?

Issue - State: closed - Opened by thegodone over 2 years ago - 2 comments

#78 - GCN labels

Issue - State: closed - Opened by thegodone over 2 years ago - 1 comment

#77 - One model produce nans score

Issue - State: closed - Opened by thegodone over 2 years ago - 1 comment

#76 - adding LipschitzNorm for Attention in GAT

Issue - State: closed - Opened by thegodone over 2 years ago - 2 comments

#75 - adding Adan optimizer

Issue - State: closed - Opened by thegodone over 2 years ago - 7 comments

#74 - redundance data preparation cycle even with dataset.load()

Issue - State: closed - Opened by thegodone over 2 years ago - 6 comments

#73 - adding Tox21 benchmark for none 3D models

Issue - State: closed - Opened by thegodone over 2 years ago - 21 comments

#72 - adding likewise earlystopping best mae/rmse scores performance value

Issue - State: closed - Opened by thegodone over 2 years ago - 8 comments

#71 - internal versus external 3D SDF molecule CIP issue

Issue - State: closed - Opened by thegodone over 2 years ago - 7 comments

#70 - Adding External Descriptors to DMPNN

Issue - State: closed - Opened by thegodone over 2 years ago - 3 comments

#68 - Update README.md

Pull Request - State: closed - Opened by PatReis over 2 years ago

#66 - Update README.md

Pull Request - State: closed - Opened by PatReis over 2 years ago

#65 - Update README.md

Pull Request - State: closed - Opened by PatReis over 2 years ago

#64 - Update README.md

Pull Request - State: closed - Opened by aimat over 2 years ago

#63 - Update README.md

Pull Request - State: closed - Opened by PatReis over 2 years ago

#62 - Update README.md

Pull Request - State: closed - Opened by PatReis over 2 years ago

#61 - Crystal changes

Pull Request - State: closed - Opened by PatReis over 2 years ago
Labels: enhancement

#60 - How to use optuna in the code ?

Issue - State: closed - Opened by thegodone over 2 years ago - 2 comments

#59 - how to read directly 3D from a sdf file

Issue - State: closed - Opened by thegodone over 2 years ago - 8 comments

#58 - SOTA graphs 2022

Issue - State: open - Opened by thegodone over 2 years ago - 13 comments

#57 - best solution for 3D / 2D models data settings

Issue - State: closed - Opened by thegodone over 2 years ago - 2 comments

#56 - issue with last version of the code

Issue - State: closed - Opened by thegodone over 2 years ago - 26 comments

#55 - how to add labels in graph input

Issue - State: closed - Opened by thegodone over 2 years ago - 3 comments

#54 - implementation of MolNet

Issue - State: closed - Opened by thegodone over 2 years ago

#53 - implementation of CMPNN architecture

Issue - State: closed - Opened by thegodone over 2 years ago - 1 comment

#52 - implementation GINE the Edge extension of GIN

Issue - State: closed - Opened by thegodone over 2 years ago - 2 comments

#51 - How to handle salt and mixture of smiles

Issue - State: closed - Opened by thegodone over 2 years ago - 5 comments

#50 - implementation of new Graphs

Issue - State: closed - Opened by thegodone over 2 years ago - 1 comment

#49 - how to change only Labels in a saved dataset ?

Issue - State: closed - Opened by thegodone over 2 years ago - 2 comments

#48 - implementation of MAT graph

Issue - State: closed - Opened by thegodone almost 3 years ago - 1 comment

#47 - Fixed bug in from_networkx

Pull Request - State: closed - Opened by robinruff almost 3 years ago

#46 - pickle dataset object

Issue - State: closed - Opened by thegodone almost 3 years ago - 2 comments

#45 - Moleculenet changes

Pull Request - State: closed - Opened by the16thpythonist almost 3 years ago - 5 comments

#44 - Fixed a crash of MoleculeNetDataset when faulty smiles are encountered

Pull Request - State: closed - Opened by the16thpythonist almost 3 years ago - 2 comments

#43 - Check if Megnet is similar to this paper ?

Issue - State: closed - Opened by thegodone about 3 years ago

#42 - NaN in loss maybe due to ...

Issue - State: closed - Opened by thegodone about 3 years ago - 2 comments

#41 - new bug from last commit "LayerNorm" ?

Issue - State: closed - Opened by thegodone about 3 years ago - 2 comments

#40 - bug with last commit on mac

Issue - State: closed - Opened by thegodone about 3 years ago - 3 comments

#39 - adding a new architecture

Issue - State: closed - Opened by thegodone about 3 years ago

#38 - how to change the number of output from 1 to N for DimeNetPP

Issue - State: closed - Opened by thegodone about 3 years ago - 5 comments

#37 - Megnet & NMPN error using Custom dataset

Issue - State: closed - Opened by thegodone about 3 years ago - 14 comments

#36 - Generation of an Attribute Error on model prediction

Issue - State: closed - Opened by alphonus about 3 years ago - 4 comments

#35 - this commit eb5b8d8 breaks DMPNN model

Issue - State: closed - Opened by thegodone about 3 years ago - 2 comments

#34 - can we have example for ESOL of all literature models

Issue - State: closed - Opened by thegodone about 3 years ago - 4 comments

#33 - issue in pandas columns selection

Issue - State: closed - Opened by thegodone about 3 years ago - 2 comments

#32 - return the idx of the failed molecule processed ?

Issue - State: closed - Opened by thegodone about 3 years ago - 10 comments

#31 - how to use Balloon instead of RDKit to generate conformer ?

Issue - State: closed - Opened by thegodone about 3 years ago - 3 comments

#30 - cannot make the code works for custom data

Issue - State: closed - Opened by thegodone about 3 years ago

#27 - GIN ESOL example

Issue - State: closed - Opened by thegodone over 3 years ago

#26 - how to generate json hyper file from custom parameters

Issue - State: closed - Opened by thegodone over 3 years ago - 3 comments

#25 - very simple improvement: add model name in the png generated

Issue - State: closed - Opened by thegodone over 3 years ago - 1 comment

#24 - Adding a LocalDataset Class to be able to use internal dataset

Pull Request - State: closed - Opened by thegodone over 3 years ago - 2 comments

#23 - DMPNN implementation

Issue - State: closed - Opened by thegodone over 3 years ago - 4 comments

#22 - Distributed training support

Issue - State: closed - Opened by segermans over 3 years ago - 2 comments

#21 - Adding ESOL PAiNN example

Pull Request - State: closed - Opened by thegodone over 3 years ago