The multi-head self-attention mechanism 31 was employed to interpret which sub-regions on enzymes and substrates contributed more to the final prediction . We used a multi-head self-attention layer in the encoder to evaluate the contribution of each point of the input enzyme sequence. Concurrently, two multi-head attention layers were used in the decoder. The first one was used to evaluate the contribution of each atom of the input substrates, and the second one was used to extract interaction information between the substrates and the enzymes. The attention mechanism was defined as follows: