Software Development Plan (SDP)
- Add GemNet from original implementation.
- Make flexible charge option in
kgcnn.molecule.convert
. - Test and improve code for
kgcnn.crystal
. - Make pretty loop update in
kgcnn.datasets
. - Rework and simplify training scripts.
- Add graph preprocessor from standard dictionary scheme also for
crystal
andmolecule
. - Rework and clean base layers.
- Add a properly designed transformer layer in
kgcnn.layers
. - Add an element-wise loader for
Graphlist
apart from tensor files. Must change dataformat for standard save. - Make a
tf_dataset()
function to return a generator dataset fromGraphlist
. - Add
JARVISDataset
. There is already a (yet not fully) port forkgcnn
. - Add package wide Logger Level to change.
- Training scripts need all seed for maximum reproducibility.