Reaction verification during search improves retrosynthesis routes
On Retro190, feeding verifier results into search lifts verified solvability from 51.1% to 62.6%.
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Stories tagged #cheminformatics
Fragment-level graphs match atom-level molecular accuracy on smaller inputs
Integrated Gradients recovered known pharmacophores at 1.5 times chance on BACE and 3.2 times on PTR1.
Neural Petri flows for chemical reactions
Neural Petri Flow predicts chemical reactions by learning rates while hard-wiring Petri-net conservation rules.