Biases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies

Hiroshi Kajino, Kohei Miyaguchi, Takayuki Osogami. Biases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies. In Andreas Krause 0001, Emma Brunskill, KyungHyun Cho, Barbara Engelhardt, Sivan Sabato, Jonathan Scarlett, editors, International Conference on Machine Learning, ICML 2023, 23-29 July 2023, Honolulu, Hawaii, USA. Volume 202 of Proceedings of Machine Learning Research, pages 15567-15585, PMLR, 2023. [doi]

Abstract

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