mtpcm

Multi-task Proteochemometric Modelling

Installation

Create the envoronment using yml file and install PCM packega in it:

conda env create --file pcm_env.yml
pip install -e .

Usage

All required classes (models + dataloaders/modules) are provided in PCM/ folder. Classes PCM and PCM_ext correspond to basic PCM and PCM-ext models discussed in the manuscript. Classes PCM_MT and PCM_MT_withPRT correspond to basic MT and MT-PCM models discussed in the manuscript.

example.py provides minimal code for using basic models using dummy synthetic data. example_optuna.py demonstrates how Optuna can be used in conjunction with PCM classes.