To evaluate the robustness of our improvement cycle approach, we conducted an additional experiment simulating potential errors in initial structure assumptions. We tested the improvement cycle using slightly modified versions of the actual target molecules as starting points (shown in Supplementary Figure ). This scenario mimics real-world situations where chemists might begin with an incorrect assumption about the target molecule's structure, which is common in structure elucidation tasks. For instance, a chemist might misinterpret initial spectral data, leading to an incorrect initial structure guess. By demonstrating that our model can overcome these initial inaccuracies, we show its potential to assist in real-world structure elucidation tasks where the exact structure is unknown and initial hypotheses may be flawed. We applied this modified approach to simulated, ACD, and experimental spectra, assessing the model's ability to overcome initial structural inaccuracies and still often predict the correct molecular structure.