Figure 4.

Comparison of four models for seven molecules in the MD17 dataset. (A) On datasets of small samples: MAE with size of training samples reduced from 500 samples to 250, 150 and 100 samples. (B) On flawed datasets: MAE with datasets containing 10% flawed data. Three types of flaws are tested: type 1, missing one atomic coordinate; type 2, missing one atomic force; and type 3, inaccurate molecular energy. Units of MAE are in kcal^*mol⁻¹ Å⁻¹ (more details could be found in Table S5 and S6).