Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Various improvements #3

Merged
merged 15 commits into from
Apr 11, 2023
Merged

Various improvements #3

merged 15 commits into from
Apr 11, 2023

Commits on Nov 7, 2022

  1. 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.
    joegilkes committed Nov 7, 2022
    Configuration menu
    Copy the full SHA
    3311d34 View commit details
    Browse the repository at this point in the history
  2. Fixed headless running of KPM

    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.
    joegilkes committed Nov 7, 2022
    Configuration menu
    Copy the full SHA
    53f882b View commit details
    Browse the repository at this point in the history
  3. 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.
    joegilkes committed Nov 7, 2022
    Configuration menu
    Copy the full SHA
    a9e4148 View commit details
    Browse the repository at this point in the history
  4. Configuration menu
    Copy the full SHA
    08ca577 View commit details
    Browse the repository at this point in the history
  5. Configuration menu
    Copy the full SHA
    d04a46e View commit details
    Browse the repository at this point in the history

Commits on Nov 17, 2022

  1. Added gitignore

    joegilkes committed Nov 17, 2022
    Configuration menu
    Copy the full SHA
    de60867 View commit details
    Browse the repository at this point in the history
  2. Configuration menu
    Copy the full SHA
    e013afa View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    eb7190c View commit details
    Browse the repository at this point in the history

Commits on Nov 29, 2022

  1. Configuration menu
    Copy the full SHA
    58faccc View commit details
    Browse the repository at this point in the history

Commits on Nov 30, 2022

  1. Configuration menu
    Copy the full SHA
    9cb7a60 View commit details
    Browse the repository at this point in the history

Commits on Dec 16, 2022

  1. 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.
    joegilkes committed Dec 16, 2022
    Configuration menu
    Copy the full SHA
    e70c356 View commit details
    Browse the repository at this point in the history

Commits on Jan 3, 2023

  1. Configuration menu
    Copy the full SHA
    bdc7e51 View commit details
    Browse the repository at this point in the history

Commits on Jan 4, 2023

  1. Configuration menu
    Copy the full SHA
    3124be4 View commit details
    Browse the repository at this point in the history

Commits on Jan 5, 2023

  1. Added choice of output activation function.

    Also added ability to choose whether Eacts should be internally normalised.
    joegilkes committed Jan 5, 2023
    Configuration menu
    Copy the full SHA
    b47b98e View commit details
    Browse the repository at this point in the history

Commits on Jan 6, 2023

  1. Configuration menu
    Copy the full SHA
    548ea2a View commit details
    Browse the repository at this point in the history