poli.objective_repository.penalized_logp_lambo

The exact same computation of LogP used by LamBO.

In [1], the authors optimize jointly for the Quantitative Estimate of Druglikeness (QED) and a penalized version of log-solubility (logP). For fair comparisons, we implement the exact same computation of logP.

References

[1] “Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders.” Stanton, Samuel, Wesley Maddox, Nate Gruver, Phillip Maffettone, Emily Delaney, Peyton Greenside, and Andrew Gordon Wilson. arXiv, July 12, 2022. http://arxiv.org/abs/2203.12742.

Modules

poli.objective_repository.penalized_logp_lambo.isolated_function	This module implements LogP in _exactly_ the same was as LaMBO does it [1].
poli.objective_repository.penalized_logp_lambo.register	This module implements LogP in _exactly_ the same was as LaMBO does it [1].