Field-based Molecule Generation
<|reference_start|>Field-based Molecule Generation: 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.<|reference_end|>
@article{dumitrescu2024field-based,
    title={Field-based Molecule Generation},
    author={Alexandru Dumitrescu, Dani Korpela, Markus Heinonen, Yogesh Verma,
  Valerii Iakovlev, Vikas Garg, Harri L"ahdesm"aki},
    journal={arXiv preprint arXiv:2402.15864},
    year={2024},
    archivePrefix={arXiv},
    eprint={2402.15864},
    primaryClass={cs.LG physics.chem-ph q-bio.BM}
}