GoKawiilRetroChimera model improves AI-based chemical retrosynthesis predictions
Researchers introduce RetroChimera, a retrosynthesis model that combines two neural architectures with different inductive biases through a learned ensembling method. It outperforms existing baseline models across varying data scales and generalizes well even with limited examples per reaction type. In blind evaluations, professional chemists preferred RetroChimera's suggested synthesis routes over both published reference reactions and predictions from other AI systems.