Dissecting errors in machine learning for retrosynthesis: a granular metric framework and a transformer-based model for more informative predictions
Arihanth Srikar Tadanki, H. Surya Prakash Rao, U. Deva Priyakumar · Digital Discovery · 2025
Introducing novel evaluation metrics for retrosynthesis that address dataset imperfections using custom scoring metrics and presenting SynFormer, a transformer-based model that achieves state-of-the-art accuracy efficiently without pre-training.