where 𝒎 𝒩(𝑖) (𝑘-1) is the aggregated message for node i from its neighbors, 𝒔 𝑗 (𝑘-1) is the feature vector of neighbor node j, 𝑅𝑀𝑆𝐷 𝑖𝑗 is the RMSD between node i and j. The feature vector is concatenated with the RMSD between nodes i and j. The aggregation function then combines these concatenated vectors to produce a single aggregation message vector.