Firstly, given the prediction space S, n VPs are randomly and uniformly distributed in the space (where n represents the number of atoms in the reference molecule). Let V 0 denote the initialized VPs. Given V 0 , their distribution is updated by moving them in 3D space to approximate the real atomic distribution. The movement of VPs follows an iterative process, where in each iteration, the model takes the positions and types of VPs from the previous step as input and predicts their updated positions and types. This process, referred to as Particle Movement (PM), can be formulated as: