A new method decomposes property differences between weakly related molecules into minimal chemical edits to train a directional evaluator that guides multi-step optimization with less oracle querying.
Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing.Nature Communications, 14(1):3009
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From Single-Step Edit Response to Multi-Step Molecular Optimization
A new method decomposes property differences between weakly related molecules into minimal chemical edits to train a directional evaluator that guides multi-step optimization with less oracle querying.