Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Implement representation block of DimNet++ #290

Open
wants to merge 15 commits into
base: main
Choose a base branch
from
Open

Implement representation block of DimNet++ #290

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
15 commits
Select commit Hold shift + click to select a range
0e0d751
initial skeleton implementation of dim(e)netpp. uses a lot of placeho…
AnnaPicha Oct 18, 2024
482a455
Merge branch 'main' into dev-dimenetpp
wiederm Oct 20, 2024
12c5680
Merge branch 'main' into dev-dimenetpp
wiederm Oct 20, 2024
1d1c25b
representation modules
wiederm Oct 20, 2024
99b535f
small bugfixes
AnnaPicha Oct 21, 2024
ed54bc8
update representaiton block
wiederm Oct 21, 2024
e746018
dummy angular
wiederm Oct 23, 2024
02f3e7a
changes in envelope test function
AnnaPicha Oct 23, 2024
f762f22
Merge branch 'dev-dimenetpp' of https://github.com/choderalab/modelfo…
AnnaPicha Oct 23, 2024
d032727
notes on the envelope function
wiederm Oct 23, 2024
97b7e9d
Added comments in the BesselBasisLayer
AnnaPicha Oct 24, 2024
8ca66dd
Merge branch 'main' into dev-dimenetpp
wiederm Oct 25, 2024
e46e530
Merge branch 'main' into dev-dimenetpp
wiederm Oct 30, 2024
c5dfc5b
changed some implementation details
AnnaPicha Oct 30, 2024
4a49b13
formatting changes
wiederm Oct 31, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 4 additions & 0 deletions modelforge/potential/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@
SAKEParameters,
SchNetParameters,
TensorNetParameters,
DimeNetParameters
)
from .processing import FromAtomToMoleculeReduction
from .representation import (
Expand All @@ -31,6 +32,7 @@
from .tensornet import TensorNetCore
from .aimnet2 import AimNet2Core
from .ani import ANI2xCore
from .dimenet import DimeNetCore


class _Implemented_NNP_Parameters(Enum):
Expand All @@ -41,6 +43,7 @@ class _Implemented_NNP_Parameters(Enum):
PHYSNET_PARAMETERS = PhysNetParameters
SAKE_PARAMETERS = SAKEParameters
AIMNET2_PARAMETERS = AimNet2Parameters
DIMENET_PARAMETERS = DimeNetParameters

@classmethod
def get_neural_network_parameter_class(cls, neural_network_name: str):
Expand All @@ -63,6 +66,7 @@ class _Implemented_NNPs(Enum):
PAINN = PaiNNCore
SAKE = SAKECore
AIMNET2 = AimNet2Core
DIMENET = DimeNetCore

@classmethod
def get_neural_network_class(cls, neural_network_name: str):
Expand Down
Loading
Loading