The initial training set was comprised of 4549 macrocyclic peptides with retention times measured during high-throughput physiochemical screening, reported in a previous study . This dataset underwent a single stratified split, by binning retention times, to form a training set of 4095 and validation set of 454 analytes. The validation set was monitored for early stopping with a counter of 50 epochs with an excessive training schedule of 2500 epochs. An initial learning rate of 0.001 using cosine annealing and warm restarts every 400 epochs for rate decay was used to set the learning schedule . The optimizer chosen was Adam , with smooth L1 used as the loss function and a batch size of 512.