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iantbeck merged 1 commit into from
Jul 2, 2025
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Developer Docs #35

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23 changes: 21 additions & 2 deletions docs/source/develop/dev_docs.rst
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Developer Documentation coming soon!
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Developer Docs
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*The following are ideas for future PES-Learn development*

Feature Ideas:
- Using PES-Learn to compute trajectories of PES's
- Add more sampling methods
- Scale up to global PES to look at conformers
- Add GPU support
- Add threading with PyTorch
- Add more transformations other than Morse transforms
- Use the surface as a program to find features such as global minima (e.g. with gradient descent)
- User specified hyperparameter optimization bounds
- User designed models
- Interactive graphing
- Include data reduction keyword
- Index training and test set corresponding to original PES.dat
- Diabatization incorporation (e.g. DDNN of Truhlar)
- Active learning for larger systems
- Prune Sobol' sampling to prevent bunched up data points
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