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Pull requests: choderalab/modelforge

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Pull requests list

fixed bug in organic element limiting for tmqm
#338 by chrisiacovella was merged Feb 5, 2025 Loading…
1
Fix filtering bug
#337 by chrisiacovella was merged Jan 29, 2025 Loading…
5 of 6 tasks
1
Dataset api
#334 by chrisiacovella was merged Jan 29, 2025 Loading…
8 tasks
2
Adding additional versions of tmqm.
#333 by chrisiacovella was merged Jan 16, 2025 Loading…
1 of 6 tasks
1
Dataset filter for elements
#332 by MarshallYan was merged Jan 23, 2025 Loading…
6 tasks done
7
Period group embedding enhancement New feature or request
#331 by chrisiacovella was merged Jan 16, 2025 Loading…
6 of 7 tasks
7
Improved dataset control
#327 by chrisiacovella was merged Dec 5, 2024 Loading…
13 tasks done
12
removed a debugging statement from neighbors.py
#323 by chrisiacovella was merged Nov 22, 2024 Loading…
1
Add training parameter "profiler"
#322 by MarshallYan was merged Nov 21, 2024 Loading…
8 tasks
2
quick PR
#320 by chrisiacovella was merged Nov 15, 2024 Loading…
1
Tmqm dataset enhancement New feature or request
#319 by chrisiacovella was merged Nov 20, 2024 Loading…
2 of 9 tasks
2
Optimize calculate_radial_contributions to reduce GPU memory usage
#316 by wiederm was merged Nov 9, 2024 Loading…
9 tasks done
@wiederm
1
Dev global rank
#313 by wiederm was merged Nov 7, 2024 Loading…
6 tasks done
1
@wiederm
1
Load a checkpoint file from wandb directly into a potential.
#311 by chrisiacovella was merged Nov 14, 2024 Loading…
7 of 8 tasks
2
log time per epoch enhancement New feature or request
#308 by wiederm was merged Nov 5, 2024 Loading…
@wiederm
1
Update to AIMNet2 architecture for radial and vector embedding refactoring Improve the quality of the code without functional changes
#307 by wiederm was merged Nov 7, 2024 Loading…
@wiederm
1
Fix center of mass shifting
#304 by chrisiacovella was merged Oct 29, 2024 Loading…
2 of 8 tasks
2
add regression plots and error histograms for training/validation/testing enhancement New feature or request
#302 by wiederm was merged Nov 4, 2024 Loading…
2 of 3 tasks
@wiederm
2
refactoring HDF5Dataset class to check and convert units.
#301 by chrisiacovella was merged Oct 27, 2024 Loading…
8 of 9 tasks
7
make dimensions of predicted properties consistent
#300 by wiederm was merged Oct 29, 2024 Loading…
9 tasks
@wiederm
1
Openmm integration enhancement New feature or request
#299 by chrisiacovella was merged Nov 13, 2024 Loading…
11 tasks done
@chrisiacovella
10
Adding additional learning rate scheduler enhancement New feature or request
#296 by wiederm was merged Oct 29, 2024 Loading…
13 tasks done
@wiederm
1
Fixing NNPInput to allow us to write torch script models
#295 by chrisiacovella was merged Oct 22, 2024 Loading…
6 tasks done
8
add ANI2x test against original implementation
#294 by wiederm was merged Oct 23, 2024 Loading…
3 tasks done
@wiederm
8
checked the wrong boolean do decide to log the norm of the model para…
#292 by wiederm was merged Oct 21, 2024 Loading…
8 tasks
1
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