Molecular Hypergraph Grammar Variational Autoencoder

Molecular optimization aims to discover novel molecules with desirable properties. Two fundamental challenges are: (i) it is not trivial to generate valid molecules in a controllable way due to hard chemical constraints such as the valency conditions, and (ii) it is often costly to evaluate a property of a novel molecule, and therefore, the number of property evaluations is limited.

分子优化旨在发现具备期望属性的新型分子。该任务面临两项核心挑战：其一，受价态规则等严格化学约束影响，以可控方式生成合规分子并非易事；其二，对新型分子的属性进行评估往往成本高昂，因此可开展的属性评估次数十分有限。