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Exscientia
/
physicsml
A package for all physics based/related models
MIT License
40
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1
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PBC strict check
#36
wardhaddadin1
closed
1 month ago
1
Backward compatibility
#35
peastman
closed
1 month ago
4
Creating a conda environment with OpenMM-ML and PhysicsML
#34
wardhaddadin1
closed
1 month ago
4
CUDA graphs
#33
peastman
opened
1 month ago
8
added graph attrs
#32
wardhaddadin1
closed
2 months ago
0
Position wrapping
#31
wardhaddadin1
closed
2 months ago
0
Feature request: exponential moving average
#30
erwallace
closed
1 month ago
1
update docs
#29
wardhaddadin1
closed
2 months ago
0
MACE models and openMM OOM error
#28
wiederm
closed
2 months ago
7
Question to training script
#27
wiederm
closed
2 months ago
3
Remove torch < 2.1 pin.
#26
wardhaddadin1
closed
2 months ago
0
OpenMM precision fix
#25
wardhaddadin1
closed
2 months ago
0
fixed ts problem
#24
wardhaddadin1
closed
3 months ago
0
Cannot compile to torchscript
#23
peastman
closed
3 months ago
5
Improved NL computation
#22
wardhaddadin1
closed
3 months ago
1
Faster neighbor list
#21
peastman
closed
3 months ago
1
Can't load dataset in tutorial
#20
wiederm
closed
4 months ago
2
torch geometric update
#19
wardhaddadin1
closed
4 months ago
0
tracking individual losses
#18
wardhaddadin1
closed
4 months ago
0
train and validation metrics
#17
erwallace
closed
3 months ago
5
EGNN pooling bug
#16
wardhaddadin1
closed
4 months ago
0
Weights and Biases (wandb) integration
#15
JoshRackers
closed
4 months ago
2
Training MACE on SPICE, RuntimeError: Class values must be smaller than num_classes.
#14
erwallace
closed
5 months ago
3
updated docs
#13
wardhaddadin1
closed
5 months ago
0
FileNotFoundError: gdb9_trunc.parquet in QM9 Training Tutorial
#12
erwallace
closed
5 months ago
2
updated
#11
wardhaddadin1
closed
6 months ago
0
fixed features and egnn
#10
wardhaddadin1
closed
6 months ago
0
pin deps
#9
wardhaddadin1
closed
6 months ago
0
typo fixes
#8
wardhaddadin1
closed
6 months ago
0
fix typos
#7
wardhaddadin1
closed
6 months ago
0
Documentation
#6
wardhaddadin1
closed
6 months ago
0
Documentation
#5
wardhaddadin1
closed
6 months ago
0
added ani ensemble and forces functionality
#4
wardhaddadin1
closed
7 months ago
0
Ensemble ANI and forces
#3
wardhaddadin1
closed
7 months ago
0
1 set up GitHub actions
#2
wardhaddadin1
closed
7 months ago
0
Set up github actions
#1
wardhaddadin1
closed
7 months ago
0