From 1be77bbd09ea61d6208e1a4674bfdcccd103eb2a Mon Sep 17 00:00:00 2001 From: iantbeck Date: Wed, 2 Jul 2025 11:22:49 -0400 Subject: [PATCH] dev docs update --- docs/source/develop/dev_docs.rst | 23 +++++++++++++++++++++-- 1 file changed, 21 insertions(+), 2 deletions(-) diff --git a/docs/source/develop/dev_docs.rst b/docs/source/develop/dev_docs.rst index 624b15e..e039673 100644 --- a/docs/source/develop/dev_docs.rst +++ b/docs/source/develop/dev_docs.rst @@ -1,3 +1,22 @@ -Developer Documentation coming soon! -==================================== \ No newline at end of file +Developer Docs +==================================== + +*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 \ No newline at end of file