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Pull requests: torchmd/torchmd-net

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Pull requests list

Add backup for metrics.csv
#345 opened Oct 16, 2024 by AntonioMirarchi Loading…
1
CUSTOM MDCATH
#341 opened Sep 19, 2024 by AntonioMirarchi Loading…
Force gradient regularization
#331 opened Jun 21, 2024 by RaulPPelaez • Draft
1
Exponential moving averages of model parameters
#321 opened May 13, 2024 by AntonioMirarchi Loading…
2
[WIP] Tensornet Optimizations
#320 opened May 9, 2024 by RaulPPelaez • Draft
Train only an output model, freezing the representation model.
#317 opened Apr 17, 2024 by RaulPPelaez • Draft
1
torchscipt compatability for Ensemble
#312 opened Apr 2, 2024 by sef43 Loading…
12
[WIP] Introduce additional_labels
#306 opened Mar 15, 2024 by AntonioMirarchi Loading…
8 tasks done
59
Added vector output from skew-symmetric tensor
#301 opened Mar 2, 2024 by shenoynikhil Loading…
1
17
Added versioneer and updated setuptools building
#291 opened Feb 23, 2024 by stefdoerr Loading…
@stefdoerr
16
Allow appending extra values to embedding vector
#289 opened Feb 21, 2024 by peastman Loading…
9
Add version hyperparameter to the checkpoints.
#288 opened Feb 20, 2024 by RaulPPelaez Loading…
26
Make neighbor list compatible with float16 and bfloat16
#273 opened Feb 9, 2024 by RaulPPelaez Loading…
5
[WIP] Support arbitrary outputs in TorchMD_Net
#239 opened Nov 3, 2023 by RaulPPelaez Loading…
2 of 9 tasks
5
Log epoch real time in LNNP
#231 opened Oct 10, 2023 by RaulPPelaez Loading…
8
fix lightning hparams conflict
#205 opened Jul 19, 2023 by AntonioMirarchi Loading…
7
Support for tensor outputs in TensorNet
#196 opened Jun 28, 2023 by RaulPPelaez Loading…
1 task
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