• Models and data used in the study can be found here: The expected Gaussian has 1% of its errors above this point. The observed error distribution has 5% of its errors above this point (0.01, 0.05) The expected Gaussian has 8% of its errors above this point. The observed error distribution has 25% of its errors above this point (0.08, 0.25) The expected Gaussian has 35% of its errors above this point. The observed error distribution has 35% of its errors above this point (0.35, 0.35) The expected Gaussian has 35% of its errors above this point. The observed error distribution has 35% of its errors above this point (0.60, 0.55) The expected Gaussian has 85% of its errors above this point. The observed error distribution has 35% of its errors above this point (0.85, 0.70) All errors are above 0σ Black curve illustrates the expected Gaussian distribution of errors Purple curve illustrates a toy example of an observed distribution of errors • Input atom feature vector; 1-hot encoding of atomic number, hybridization, formal charge, chirality, number of hydrogen neighbors and number of heavy atom neighbors. Binary encoding of whether atom is in ring of not and if it aromatic or not. Scaled numeric values of atomic mass, van der Waals radius and covalent radius. Length of atomic feature vector: 79