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18 Open 75 Closed
18 Open 75 Closed
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Issues list

Enhancement: Switch to Native W&B Plotting for Scatter Plots, Histograms, and Molecule Logging
#314 opened Nov 8, 2024 by wiederm
Load from weights and biases directly
#310 opened Nov 6, 2024 by chrisiacovella
Exclusion list for datasets enhancement New feature or request
#306 opened Oct 31, 2024 by wiederm
Adding cosine similarity as a metric to monitor force errors enhancement New feature or request
#305 opened Oct 30, 2024 by wiederm
@wiederm
Versioning in parameter models enhancement New feature or request
#303 opened Oct 28, 2024 by chrisiacovella
Force unit in datasets
#298 opened Oct 25, 2024 by wiederm
2
Neighborlists in TorchScript models
#297 opened Oct 23, 2024 by chrisiacovella
Add functions to profile model performance enhancement New feature or request
#282 opened Oct 15, 2024 by wiederm
1
@wiederm
ANi2x subset
#276 opened Oct 10, 2024 by chrisiacovella
Revamp the datasets/dataset class enhancement New feature or request
#267 opened Oct 8, 2024 by chrisiacovella
1
Add different variations of PhAlkEthOH datasets enhancement New feature or request
#216 opened Aug 2, 2024 by chrisiacovella
@chrisiacovella
1
Remove development tests from CI tests
#172 opened Jun 27, 2024 by wiederm
1
Molecular inference in training SpookyNet
#164 opened Jun 18, 2024 by ArnNag
Loading a subset of fields in NNPInput and Metadata optimization Issues related to improving performance.
#156 opened Jun 11, 2024 by ArnNag
@wiederm
Make ANI NNP flexible enhancement New feature or request
#98 opened Apr 9, 2024 by chrisiacovella
Add search_alg, to ray
#94 opened Apr 8, 2024 by wiederm
Support for multiple levels of theory in ANI2x
#89 opened Mar 28, 2024 by chrisiacovella
Difference between atomic self energies from regression and from literature
#72 opened Feb 28, 2024 by wiederm
4
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