Molecular Hypergraph Grammar with Its Application to Molecular Optimization
Molecular Hypergraph Grammar with Its Application to Molecular Optimization
Hiroshi Kajino
Intro
有两个问题要解决：
- M中的feasible solution都是离散的，并且从M中取得m比较难
- f是未知，并且计算要求量比较大
Appendix
Gomez 18年ACS的一篇文章： https://pubs.acs.org/doi/full/10.1021/acscentsci.7b00572