Add MD17 dataset functionality#252
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Implement MD17 dataset for molecular dynamics trajectories with features and targets.
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
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+ Coverage 45.94% 46.95% +1.01%
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+ Hits 1149 1233 +84
- Misses 1352 1393 +41 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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This PR addresses issue #252 |
Author
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@CarloLucibello |
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you realize you are adding this file to the root directory? |
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Overview
This PR introduces support for the MD17 dataset in the MLDatasets.jl library. The MD17 dataset is a popular molecular dynamics dataset that includes trajectories of small organic molecules and their respective energies and atomic forces.
Features Added
Dataset loader for MD17
Support for loading molecular trajectories (positions)
Support for extracting energies and forces per configuration
Simple API to access different molecules
Usage