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choderalab
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mtenn
Modular Training and Evaluation of Neural Networks
MIT License
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Connect the individual prediction gradients into the Combination workflow
#66
kaminow
opened
5 days ago
1
Add extra check for new num_layers.
#65
kaminow
closed
2 months ago
0
Incorrect updating for GATModelConfig
#64
kaminow
closed
2 months ago
0
[WIP] Try MacOS ARM runner
#63
hmacdope
opened
2 months ago
0
Support MacOS-latest ARM runners
#62
hmacdope
opened
2 months ago
0
Switch to MacOS-13 runner
#61
hmacdope
closed
2 months ago
0
Switch to MacOS-13 runner to avoid ARM compat issues
#60
hmacdope
closed
2 months ago
0
Migrate GAT from DGL to Pytorch Geometric
#59
kaminow
opened
2 months ago
3
Get rid of LigandOnlyModel?
#58
kaminow
opened
2 months ago
0
Add fsspec to runner
#57
hmacdope
closed
3 months ago
1
Fsspec missing from runner
#56
hmacdope
closed
3 months ago
1
Add Irreps string filter
#55
kaminow
closed
3 months ago
0
Having a 0 in an Irreps string raises an e3nn error
#54
kaminow
closed
3 months ago
0
Build out docs
#53
kaminow
closed
2 months ago
4
Added weights_path to enable passing in weights file from pretraining
#52
robby-wang
opened
4 months ago
1
Update pytorch geometric dependency to 2.5.0 for ViSNet support
#51
fyng
closed
2 months ago
2
New 0.5.1 release
#50
hmacdope
closed
4 months ago
2
Fix e3nn model building
#49
kaminow
closed
4 months ago
2
Building an e3nn model from a reference has the wrong code
#48
kaminow
closed
4 months ago
0
[WIP] Increase test coverage
#47
kaminow
closed
4 months ago
2
Add explainability to structural ML
#46
fyng
opened
4 months ago
0
Improve test coverage
#45
hmacdope
closed
4 months ago
2
Changed KiReadout to PKiReadout
#44
robby-wang
closed
5 months ago
1
Add docs
#43
kaminow
closed
5 months ago
2
VisNet requires PyG-nightly until 2.5.0 release
#42
fyng
closed
2 months ago
1
Implement ViSNet
#41
fyng
closed
4 months ago
4
Implement ViSNet from pytorch geometric
#40
fyng
closed
4 months ago
0
More pythonic way to pass args.
#39
hmacdope
opened
5 months ago
1
Update README.
#38
kaminow
closed
5 months ago
0
Update README.md
#37
kaminow
closed
5 months ago
0
Added Ki Readout
#36
robby-wang
closed
5 months ago
1
empty CI bump for 3.11
#35
hmacdope
closed
8 months ago
2
[WIP] Unify `conversion_utils`
#34
kaminow
closed
6 months ago
1
Unify `conversion_utils` model constructors
#33
kaminow
closed
6 months ago
0
Re add 3.11 now that `pytorch_geometric` is fixed upstream
#32
hmacdope
closed
8 months ago
0
Update LigandOnlyModel return to match other Model classes.
#31
kaminow
closed
8 months ago
0
Ci and tests from main
#30
hmacdope
closed
8 months ago
0
CI fixes for conda forge
#29
hmacdope
closed
8 months ago
10
Add tests and CI
#28
hmacdope
closed
8 months ago
0
Improve PIC50Readout __str__ and __repr__
#27
kaminow
closed
10 months ago
0
Rework Combination class
#26
kaminow
closed
8 months ago
11
Fix Boltzmann mean
#25
kaminow
closed
10 months ago
0
Update bias assignment in DGL GAT model
#24
kaminow
closed
1 year ago
1
DGL 1.1 breaks GAT model construction
#23
kaminow
closed
10 months ago
1
Add GAT model
#22
kaminow
closed
1 year ago
3
Migrate GAT model from asapdiscovery-ml
#21
kaminow
closed
1 year ago
0
PyPi and conda release
#20
hmacdope
closed
5 months ago
3
Fix gitignore version
#19
hmacdope
closed
5 months ago
7
Spurce up CI file and switch to micromamba
#18
mikemhenry
closed
1 year ago
2
Setup default branch protection
#17
mikemhenry
closed
1 year ago
1
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