where hi is the center node, hj is its neighbor, 𝑒 9: is the edge attributes, 𝜙 ; includes three GVPs to collect messages from its neighbors. 𝜙 <!! is an attention layer defined by one GVP for edges. And 𝜙 = consists of two GVPs to update the center node. The whole message passing process is iterated several times to fully extract geometric information from molecules. Finally, another GVP is used to transform the scalar and vector features back to the point cloud format x, from which the predicted noise 𝜖̂= [𝜖̂>, 𝜖̂=] is extracted, where 𝜖̂> is the noise from the coordinates and 𝜖̂= is the noise from the atom types.