Tong-Mao Ma

CRAFT: A Chemical Reaction-Aware Transformer for Synthesizable Molecular Optimization via Multimodal Learning

Ensuring synthetic accessibility remains a major challenge in de novo drug design, as generative models can produce high-scoring molecules that are difficult to synthesize. To address this issue, we propose CRAFT, a reaction-aware molecular optimization framework that integrates Monte Carlo Tree Search (MCTS) with a...