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globus-labs
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cascade
Fast and reliable dynamic simulations by concurrently learning, auditing, and using surrogates
MIT License
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Introduce a MACE model interface
#54
WardLT
opened
2 days ago
1
Add option to begin training from initial models
#53
WardLT
closed
2 days ago
1
Handle blending of stress calculations
#52
miketynes
closed
1 month ago
1
Better handle uncertainty with pretrained models
#51
WardLT
opened
1 month ago
0
Provide more options for how to update model during on-the-fly learning
#50
WardLT
closed
2 days ago
0
Add CHGNet
#49
WardLT
closed
1 month ago
1
Add LDA calculator template
#48
WardLT
closed
1 month ago
1
first pass implement ML/target blending
#47
miketynes
closed
1 month ago
2
Set up computations for quality of MD runs
#46
WardLT
opened
1 month ago
2
Make the ensemble a choice
#45
WardLT
closed
1 month ago
0
Some Dynamics Equations Are a Problem
#44
WardLT
opened
1 month ago
0
Introduce changes for problems in first round of on-the-fly training
#43
WardLT
closed
1 month ago
1
Energy offset at the end of TorchANI training
#42
WardLT
opened
1 month ago
0
Change to different NPT, record start time/git hash
#41
WardLT
closed
1 month ago
0
Record git commit before run
#40
WardLT
closed
1 month ago
0
Switch to different NPT for Proxima runs
#39
WardLT
closed
1 month ago
0
Pretrained models, better tracking for Proxima
#38
WardLT
closed
1 month ago
1
Introduce ability to reduce proxima training size
#37
WardLT
closed
1 month ago
1
Improve ability to tune hyperparameters of ANI model
#36
WardLT
closed
1 month ago
1
Track the model version number, invocation distribution in Proxima
#35
WardLT
closed
1 month ago
0
Fix ASE calculator for TorchANI
#34
WardLT
closed
1 month ago
1
Problem with stresses for the Proxima calculator
#33
WardLT
closed
1 month ago
0
Adjust for the number of atoms in batch correctly
#32
WardLT
closed
1 month ago
1
Start from a pre-trained model for Proxima run
#31
WardLT
closed
1 month ago
0
Restore code for looking up template
#30
WardLT
closed
1 month ago
1
Reduce training set sizes during Proxima run
#29
WardLT
closed
1 month ago
0
Add stress to the loss function
#28
WardLT
closed
1 month ago
1
Bug fixes for Proxima implementation
#27
WardLT
closed
2 months ago
1
Add preconditioner for TorchANI
#26
WardLT
closed
2 months ago
1
Add Scaling Layer to TorchANI Models
#25
WardLT
closed
2 months ago
0
Add metrics tracking to TorchANI
#24
miketynes
closed
2 months ago
1
Allow EnsembleCalculator to store more properties
#23
WardLT
closed
2 months ago
2
Implement a serial version of learning on the fly
#22
WardLT
closed
2 months ago
7
Case: surrogate gets stuck
#21
miketynes
opened
2 months ago
0
Introduce an interface for running dynamics
#20
WardLT
closed
2 months ago
9
EnsembleDriftAuditor
#19
miketynes
opened
2 months ago
1
Method for Updating threshold in auditor
#18
miketynes
opened
2 months ago
0
Prototype ensemble and auditor classes
#17
miketynes
closed
2 months ago
0
Start a module for training surrogates
#16
WardLT
closed
2 months ago
0
Initial "juggling" application
#15
WardLT
opened
3 months ago
0
Write an interface for "should we trust this segment"
#14
WardLT
opened
3 months ago
0
Add a faster machine learning surrogate
#13
WardLT
closed
2 months ago
0
Remove ase timeout
#12
miketynes
closed
1 month ago
1
add computation of reference forces
#11
miketynes
closed
3 months ago
0
Save init vel
#10
miketynes
closed
3 months ago
0
Ensemble
#9
miketynes
closed
3 months ago
0
Do MD with parsl
#8
miketynes
closed
3 months ago
0
Add function to create hash of run
#7
WardLT
closed
3 months ago
0
Correct total and ranks per node
#6
WardLT
closed
3 months ago
0
Allow changing CP2K input file templates
#5
WardLT
closed
4 months ago
0
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