This work introduces FMG, a field-based model for drug-like molecule
generation. We show how the flexibility of this method provides crucial
advantages over the prevalent, point-cloud based methods, and achieves
competitive molecular stability generation. We tackle optical isomerism
(enantiomers), a previously omitted molecular property that is crucial for drug
safety and effectiveness, and thus account for all molecular geometry aspects.
We demonstrate how previous methods are invariant to a group of transformations
that includes enantiomer pairs, leading them invariant to the molecular R and S
configurations, while our field-based generative model captures this property.

引入 FMG，一种基于场的药物样分子生成模型，展示了该方法的灵活性相比流行的基于点云的方法具有重要优势，并实现了竞争性的分子稳定性生成。解决了光学异构体（对映异构体），这是之前被忽略的关键药物安全和疗效的分子性质，因此考虑了所有的分子几何方面。演示了之前的方法在一些变换中是不变的，而我们的基于场的生成模型捕捉到了这个特性。