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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