Table 2.

Computational time needed to perform our ML approach, on an Intel i9-9980HK CPU

Collection of an IS pair	50 s
NEB+Schrödinger for a IS pair	103 s
Predict if an IS pair is a DW	10−5–10−4 s
Predict Eqs for an IS pair	10−5–10−4 s
Train DW classifier	103−104 s
Train QS predictor	103−104 s