Scatter Plot from Scientific Research
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r.m.s.d. versus | Δ E TS | for different TS generations approached, where the MAE is shown in pink and the median absolute error is shown in yellow. OA-ReactDiff and TSDiff are also evaluated by the best sample among 40 sampling rounds (symbols without colour filling), which, however, is not practical in real application settings.
#Scatter Plot#RMSD#Reaction Energy Barrier#Transition State Generation#MAE#Median Absolute Error#OA-ReactDiff#TSDiff
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