Notably, the TMDs employed in this study were in the octahedral phase to maintain consistent featurization across different systems. We categorized the electrostatic interactions into individual features, a method effective for the discussed systems. However, employing non-octahedral TMDs or other 2D materials would alter the atomic configurations within various radial cutoffs, thus impacting the uniformity of featurization. A potential solution to address these limitations could involve employing a message-passing graph neural network (MPNN) with atomic charges as node embeddings and defining edges based on the inverse of bond distances. However, exploring this approach falls outside the scope of the current study.