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Various improvements #3
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Commits on Nov 7, 2022
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Fixed issue with single-reaction predictions.
Previously, running `KPM predict` on a single reactant/product pair would cause KPM to fail due to NumPy loading in the enthalpy as a 0-dimensional array which couldn't be indexed. Fixed by enforcing a 1D array be loaded.
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KPM could not run headless (without a `DISPLAY` environment variable set) due to it loading the `TkAgg` backend for Matplotlib. This has been fixed, so if `DISPLAY` is not set or empty, KPM will instead load the `Agg` backend, allowing for headless running of both training and rediction modes.
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Fixed monodirectional Eact prediciton
Calling `KPM predict` with a direction of 'forward' or 'backward' was failing due to an incorrectly set `num_reacs` in `calc_diffs()`. This has now been set correctly based on the requested prediction directionality.
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Commits on Nov 17, 2022
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Commits on Nov 29, 2022
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Commits on Nov 30, 2022
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Commits on Dec 16, 2022
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Added support for uncertainty quantification
Fixed ensemble training procedure to enable uncertainty quantification on Ea predictions by taking the variance over `nn_ensemble_size`. Added support for outputting uncertainty in both train/test correlation plots and prediction outputs.
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Commits on Jan 3, 2023
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Commits on Jan 4, 2023
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Commits on Jan 5, 2023
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Added choice of output activation function.
Also added ability to choose whether Eacts should be internally normalised.
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Commits on Jan 6, 2023
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