poli.objective_repository.deco_hop.register

Implements the Decorator HOP task using the TDC oracles [1].

This task is inherited from the GuacaMol benchmark [2], and consists of maximizing the similarity to a certain SMILES, “while excluding specific SMARTS patterns” [1]. We recommend you cite both references when using this task.

References

[1] Artificial intelligence foundation for therapeutic science.

Huang, K., Fu, T., Gao, W. et al. Nat Chem Biol 18, 1033-1036 (2022). https://doi.org/10.1038/s41589-022-01131-2

[2] GuacaMol: benchmarking models for de novo molecular design.

Brown, N. et al. J Chem Inf Model 59 (2019). https://pubs.acs.org/doi/10.1021/acs.jcim.8b00839

Classes

DecoHopBlackBox([string_representation, ...])	The "Deco HOP" oracle from TDC [1].
DecoHopProblemFactory()	Factory class for creating Decorator Hop problems.