A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

Table 1 Description of reaction datasets. Dataset 1–3 were available public datasets, and dataset 4 was generated by our in-house HTE platform

Entry	Description	Size	Source
Dataset 1	Yield for Buchwald-Hartwig coupling reaction	4608	Doyle et al. [16]
Dataset 2	Yield for Suzuki–Miyaura coupling reaction	5760	Perera et al. [53]
Dataset 3	Stereo-selectivity for asymmetric N, S-acetal formation reaction	1075	Denmark et al. [10]
Dataset 4	Ratio for Buchwald-Hartwig coupling reaction	1558	In-house HTE dataset

ISSN: 1758-2946