For a given molecule 𝑀 0 represented by 𝐺 0 = {𝐴 0 ⊕ 𝐶 0 , 𝐸 0 , 𝑅 0 } in the training set, during the training phase, the template molecule is itself processed with chosen fuzzy operation as mentioned above and the denoising model is trained to predict the molecule 𝐺 0 from a noisy input 𝐺 / with the shape conditions 𝐺 52 . In the loss function, the estimation of the coordinates 𝑅 8 can simply be optimized with mean-squared error, whereas the prediction