Abstract
The selection of chemical reactions is directly related to the quality
of synthesis pathways, a reasonable reaction evaluation index plays a
crucial role in the design and planning of synthesis pathways. Since the
construction of traditional reaction evaluation indicators mostly rely
on the structure of molecules rather than the reactions themselves,
considering the impact of reaction agents poses a challenge for
traditional evaluation indicators. In this study, we first propose a
chemical reaction graph descriptor that includes the mapping
relationship of atoms to effectively extract reaction features. Then,
through pre-training using graph contrastive learning and fine-tuning
through supervised learning, we establish a model for generating the
probability of reaction superiority (RSscore). Finally, to validate the
effectiveness of the current evaluation index, RSscore is applied in two
applications: reaction evaluation and synthesis routes analysis, which
proves that the RSscore provides an important agents-considered
evaluation criterion for Computer-Aided Synthesis Planning (CASP).