Acknowledgments

Data used in the examples and tests is sourced from

Viet-Khoa Tran-Nguyen and Didier Rognan LIT-PCBA: An unbiased data set for machine learning and virtual screening J. Chem. Inf. Model, 2020, 60, 9, 4263–4273

The CUDA argmin implementation is derived from GBJim's argmax_example.cu at https://gist.github.com/GBJim/7ea9c16e9bea5b4dc913246e2e2dbc84