poli.core.chemistry.tdc_black_box

Implements an abstract TDC black box for all the PMO [1, 2] related problems.

PMO stands for Practical Molecular Optimization, a benchmark suite for molecular optimization problems that extends GuacaMol [3].

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] Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization

Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley https://arxiv.org/abs/2206.12411

[3] 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

TDCBlackBox(oracle_name[, ...])

An abstract black box for the TDC (Therapeutics Data Commons) problems [1].