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. 2022 Jan 21;1(2):91–97. doi: 10.1039/d1dd00006c

R 2 of yield prediction on Suzuki Miyaura reactions and on the USPTO data set that has been divided into gram scale and sub-gram scale yield subsets.

R 2 Yield-BERT DRFP (gradient boost)
Suzuki Miyaura 0.81 (±0.01) 0.85 (±0.01)
USPTO (gram scale) 0.117 0.13
USPTO (sub-gram scale) 0.195 0.197