For a given 3D graph 𝐺 = {𝑉, 𝐸, 𝑅}, set V represents node features which include scalar features for all nodes ℎ ! , ∀𝑣 ∈ 𝑉 , such as atom types and charges for atom etc; set E corresponds to edge features including scalar features like bond types for all edges ℎ " !,# , ∀𝑒 !,$ ∈ 𝐸, and set R refers to atomic coordinates 𝑟 ! , ∀𝑣 ∈ 𝑉. The adjacency 𝐴𝑑𝑗 of G is defined as a matrix where '1' is set for bond existence between two atoms, otherwise is '0'.