4a36c3c51af11ed9f34615b81edb5bbc-Supplemental-Conference.pdf

The left panelshows the energy profile for arotation around an O-C-C-C dihedral angle. In the right panel of Figure 4, we show energy predictions along a minimum energy path of an intramolecular hydrogen transfer reaction. A.2.2 3BPADataset The 3BPA dataset contains DFT train test splits of a flexible drug-like organic molecule sampled from different temperature molecular dynamics trajectories [33]. The first step of the algorithm is to contract the generalized Clebsch-Gordan coefficients with the weights of the product basis. Then, the last dimension of cν is contracted with theAi-features' last dimension resulting in the a-tensor with correlation orderν 1.