Machine Learning Transition State Analysis
Project description
This is a Python module to apply the MLTSA approach for relevant CV identification on Molecular Dynamics data using both Sklearn and TensorFlow modules.
>examples : Contains files with the easy to call 1D/2D/MD examples to generate data or play around with it as tests for the approach.
> MLTSA_sklearn : Contains the Scikit-Learn integrated functions to apply MLTSA on data.
> MLTSA_tensorflow: Contains the set of functions and different models built on TensorFlow to apply MLTSA on data.
Change Log
0.0.1 (26/10/2021) - First Release ============ 0.0.2 (29/10/2021) - Fixed bugs on Notebook - Implemented LSTM/MLP/RNN for TensorFLow 2 - Fixed bugs on folder naming, now the example module can be called.
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