Bridging Chemists and AI: An Expert-Augmented Framework for Interpretable Route Evaluation

In three linesHybrid ML-expert framework for evaluating organic synthesis routes. DeepSets model trained on tree edit distance, fine-tuned with chemist annotations. Produces quantitative scores and explainable categories (Good/Plausible/Bad). Spearman correlation 0.78, top-1 accuracy 60.2% vs 17.5% baseline.

Summary generated by Claude — human-verified