1 H NMR encoder architecture For 1 H NMR we leveraged a 1D-CNN, which is used across domains to process signals that can be effectively represented as vectors. Here, we have multiple convolutional layers. The first convolutional layer captures the local environments, while the second is supposed to capture long-range interactions between the shifts. The last two convolutional layers are meant to enrich the feature space by providing higher levels of abstraction. We use a sigmoid activation function in the final layer. The full architecture is shown in Figure