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1. Antimicrobial_XAI Antimicrobial_XAI Public

   An explainable AI pipeline for predicting antimicrobial bioactivity. This project uses a Graph Neural Network to not only predict activity against S. aureus, E. coli, and C. albicans, but also to i…

   Python

2. XAI_Evaluation_Framework_for_Drug_Discovery XAI_Evaluation_Framework_for_Drug_Discovery Public

   A framework for evaluating explainable AI (XAI) methods in drug discovery using multiple machine learning architectures. This repository implements three distinct model architectures (CNN, Random F…

   Python 1

3. -GenMol-XAI -GenMol-XAI Public

   XAI-guided fragment recombination for antimicrobial drug discovery. Generates novel molecules via acyl transfer chemistry (amide/urea) from RGCN-attributed fragments.

   Python

4. PoreGCN PoreGCN Public

   A heterogeneous graph neural network for MOF property prediction that integrates Voronoi-derived pore nodes with atomic frameworks, featuring built-in explainability and an ensemble-based trustwort…

   Python