By contrast, some NNs have vastly different energies compared with the GPR model. This is because the noise of the simulated GBEs (Section S3.2) precludes the GPR model from simultaneously resolving sharp transitions and maintaining smooth behavior elsewhere. This is one of the drawbacks of using a noisy dataset in a diverse space (some regions with sharp cusps, others with shallow hills and valleys) with a global smoothness (i.e. correlation) length.