Fig. 6.

The space of malonaldehyde conformers generated by all MD methods. a The training set of 2000 representative conformers selected from the classical MD trajectories (red points) by K-means sampling. Test points from an ab initio MD trajectory (turquoise) and the independently generated MD trajectory using the ML-HK model (blue) sample the same coordinate space (offset from the molecular plane for clarity). b A closer view of the region outlined with a dashed box for the ab initio (turquoise) and ML-HK (blue) trajectories