issues
search
choderalab
/
modelforge
Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
9
stars
4
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
QM Dataset energies
#77
wiederm
closed
3 months ago
1
Implement PhysNet
#76
wiederm
closed
3 months ago
1
Preparing training scripts for SchNET, PAIN and ANI
#75
wiederm
closed
3 months ago
1
Extending and updating curation sets.
#74
chrisiacovella
closed
3 months ago
4
Atomic self energies from dataset
#73
wiederm
closed
4 months ago
2
Difference between atomic self energies from regression and from literature
#72
wiederm
opened
4 months ago
4
Make hyperparameters of radial and angular symmetry functions trainable
#71
wiederm
closed
3 months ago
0
Implement the ANI2x model architecture
#70
wiederm
closed
3 months ago
8
switching from gdrive to gh lfs
#69
wiederm
closed
4 months ago
0
Validate schnet family of NNPs
#68
wiederm
closed
4 months ago
0
Refactoring and solving merge conflicts
#67
wiederm
closed
4 months ago
2
Uncertainty aware models
#66
yuanqing-wang
opened
4 months ago
6
Adding model loaders for SPICE, ANI1x and ANI2x
#65
chrisiacovella
closed
2 months ago
0
Add abstract base class and methods to BaseNNP
#64
wiederm
closed
4 months ago
1
Pre-processing dataset energies
#63
wiederm
closed
4 months ago
12
Bugfix
#62
wiederm
closed
5 months ago
0
Implement SAKE
#61
ArnNag
closed
2 months ago
1
Implement SAKE
#60
ArnNag
closed
5 months ago
1
Putting in the pieces to finish a sensible training set up
#59
wiederm
closed
4 months ago
1
make sure we use units for any public function
#58
chrisiacovella
closed
4 months ago
1
UserWarning is shown when training
#57
wiederm
closed
3 months ago
1
Adding unit checks to the public API
#56
wiederm
closed
5 months ago
4
Seperating Neighborlist and Pairlist
#55
wiederm
closed
4 months ago
0
Make sure units are handled consistently and are aligned with the openmm unit system.
#54
wiederm
closed
4 months ago
1
Google drive has been frustrating and feeling somewhat unreliable as storage location
#53
wiederm
closed
4 months ago
1
Refactoring
#52
wiederm
closed
5 months ago
0
Implement SAKE
#51
ArnNag
closed
5 months ago
0
SAKE implementation
#50
ArnNag
closed
6 months ago
0
Equivariant test
#49
yuanqing-wang
closed
5 months ago
4
Keep input dimensions consisten
#48
wiederm
closed
7 months ago
1
Fixing a minor issues with docstrings in curation
#47
chrisiacovella
closed
8 months ago
0
Implement adding conformers up to a maximum number of edges in training dataloader
#46
ArnNag
closed
2 months ago
4
Update wiki
#45
wiederm
closed
3 months ago
1
Add equi- and invariant tests systems for the implemented models
#44
wiederm
closed
5 months ago
1
Keep input and output dimensions consistent
#43
wiederm
closed
7 months ago
0
Shuffle by record rather than conformer
#42
ArnNag
closed
8 months ago
1
Shuffle by record rather than conformer
#41
ArnNag
closed
8 months ago
2
Update README.md
#40
wiederm
closed
8 months ago
1
Split on molecules and not conformations in dataloader
#39
wiederm
closed
8 months ago
5
Flexible NNP implementations
#38
wiederm
closed
8 months ago
1
Training schedule
#37
wiederm
closed
7 months ago
3
Pass embedding to model constructor
#36
wiederm
closed
8 months ago
1
Added in reference energy calculation for qm9.
#35
chrisiacovella
closed
8 months ago
1
infrastructure work
#34
wiederm
closed
8 months ago
1
Add reference energy
#33
chrisiacovella
closed
3 months ago
2
Adding unit checking/conversion to entry points
#32
chrisiacovella
closed
2 months ago
2
change to zenodo api
#31
chrisiacovella
closed
8 months ago
0
Spice openff
#30
chrisiacovella
closed
8 months ago
3
HDF5 file structure; encoding information about array axis
#29
chrisiacovella
closed
8 months ago
0
Fixed dim issue with SchNET implementation
#28
wiederm
closed
8 months ago
2
Previous
Next