Field-based Molecule Generation
- URL: http://arxiv.org/abs/2402.15864v1
- Date: Sat, 24 Feb 2024 17:13:58 GMT
- Title: Field-based Molecule Generation
- Authors: Alexandru Dumitrescu, Dani Korpela, Markus Heinonen, Yogesh Verma,
Valerii Iakovlev, Vikas Garg, Harri L\"ahdesm\"aki
- Abstract summary: We show how the flexibility of this method provides crucial advantages over the prevalent, point-cloud based methods.
We tackle optical isomerism (enantiomers), a previously omitted molecular property that is crucial for drug safety and effectiveness.
- Score: 50.124402120798365
- License: http://creativecommons.org/licenses/by-sa/4.0/
- Abstract: 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.
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