how to predict the outcome of a chemical reaction

Best answer


Our model predictsthe outcomeof a chemicalreactionin a two-step manner: (1) applying overgeneralized forward reaction templates to a pool of reactants to generate a set of chemically plausible products, and (2) estimating which candidate product is the major product as a multiway classification problem using machine learning.

People also ask


  • How to predict the course of arbitrary chemical reactions?

  • Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning.

  • Can a model learn to predict the major products of reactions?

  • In this work, we describe a model that learns to predict the major products of chemical reactions given a set of reactant molecules by combining rigid reaction templates and machine learning.

  • What is reactionpredictor?

  • Kayala, M. A. Baldi, P. ReactionPredictor: Prediction of complex chemical reactions at the mechanistic level using machine learning. J. Chem.

  • What are the different approaches to the reaction prediction problem?

  • Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning.

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