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Version 0.1.0 #21

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Version 0.1.0 #21

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5d2d2e3
Improved forward pass efficiency and general enhancements
muammar Apr 12, 2020
69fb154
Fixed prediction for new format.
muammar Apr 13, 2020
d21cf8d
Improvements to Gaussian class and new model for retention times.
muammar Apr 29, 2020
58b14a1
G2 symmetry function are vectorized.
muammar Jul 29, 2020
cdd971f
Merge branch 'master' into 0.1.0
muammar Aug 12, 2020
8e3dc78
calculate_G3 is now "vectorized" to help compute forces.
muammar Aug 12, 2020
ae532cb
Gaussian class now can set requires_grad to True for training forces.
muammar Aug 13, 2020
5f913f2
More changes to activate force training.
muammar Aug 14, 2020
136cc5f
AtomicMSELoss is now a class with a __call__ method.
muammar Aug 21, 2020
fa5e842
MinMaxScaler pure pytorch implementation and respective changes.
muammar Sep 17, 2020
f3e66da
Checkpoint.
muammar Sep 30, 2020
156251c
Merge branch 'master' into 0.1.0
muammar Oct 11, 2020
5c63474
Merge branch 'master' into 0.1.0
muammar Jan 19, 2021
dbdf626
fix try/except and black cleaned up.
muammar Jan 19, 2021
e849bf8
Fix Gaussian features.
muammar Jan 19, 2021
8635bc6
Commit fixes training, and general improvement.
May 15, 2021
e47ccb5
Updated parity() function in visualization
muammar Sep 1, 2021
5411556
Update visualization.py
muammar Sep 2, 2021
c2b43a3
Remove unused imports.
muammar Sep 2, 2021
adfdf16
Code is able to run in single core.
muammar Feb 26, 2022
3c98466
Pyflakes cleaning.
muammar Feb 26, 2022
dc658ca
Fixed feature computation on single core.
muammar Apr 9, 2022
c199cee
Blacked and some minimal improvements.
muammar May 20, 2023
bed710f
Updated environment.
muammar Dec 9, 2024
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Merge branch 'master' into 0.1.0 
* master:
  Modifications needed for autoencoders module work with new loss structure.
  TopologicalLoss is now a class and supports loss weights.
  Use torch.norm instead of np.linalg.norm.
  Addition of reconstruction to TopologicalLoss and training seems to work.
  Addition of Topological loss function.
  General improvements.
  Addition of active module for active learning purposes.
  • Loading branch information
@muammar
muammar committed Aug 12, 2020
commit cdd971f59068a3160b7a6205c40ae83b8e7306f9

This merge commit was added into this branch cleanly.

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