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13 Open 74 Closed
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Issues list

Energy force training issue
#123 by Tacitus523 was closed Jun 9, 2024
5
Preparing molecule regression dataset for spectral prediction
#116 by Rhys-McAlister was closed Nov 14, 2023
Using DimeNetPP implementation
#110 by knc6 was closed May 9, 2023
2
adding min best rmse for molecules regressions targets
#108 by thegodone was closed May 20, 2023
2
adding directed GIN
#104 by thegodone was closed Mar 22, 2023
1
using pandasTools from rdkit to load csv files
#102 by thegodone was closed Jan 29, 2023
1
How to add compute_partial_charges into list of node features ?
#101 by thegodone was closed Mar 25, 2023
10
adding balanced accuracy for Tox21 dataset
#96 by thegodone was closed Jan 9, 2023
2
how to set a atom features computed directly from the mol object and not the atom object ?
#95 by thegodone was closed Jan 9, 2023
4
last best models fix etc...
#94 by thegodone was closed Jan 9, 2023
2
CMPNN not giving good result in kgcnn
#91 by thegodone was closed Mar 25, 2023
1
last RDKit v2022.09 support XYZ to mol conversion
#90 by thegodone was closed Dec 12, 2022
1
adding self loop in adj dense matrix
#89 by thegodone was closed Oct 4, 2022
4
MAT dummy atom
#87 by thegodone was closed Sep 28, 2022
5
masks in MAT
#86 by thegodone was closed Sep 28, 2022
7
compute the dense euclidian distance
#85 by thegodone was closed Sep 26, 2022
1
issue with casting to dense
#82 by thegodone was closed Sep 26, 2022
18
is GAT loop correct ?
#79 by thegodone was closed Sep 14, 2022
2
GCN labels
#78 by thegodone was closed Sep 14, 2022
1
One model produce nans score
#77 by thegodone was closed Sep 8, 2022
1
adding LipschitzNorm for Attention in GAT
#76 by thegodone was closed Mar 25, 2023
2
adding Adan optimizer
#75 by thegodone was closed Sep 16, 2022
7
redundance data preparation cycle even with dataset.load()
#74 by thegodone was closed Sep 5, 2022
6
adding Tox21 benchmark for none 3D models
#73 by thegodone was closed Oct 12, 2022
21
adding likewise earlystopping best mae/rmse scores performance value
#72 by thegodone was closed Sep 18, 2022
8
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