DrugOOD: Out-of-Distribution Dataset Curator and Benchmark for AI-Aided Drug Discovery - a Focus on Affinity Prediction Problems with Noise Annotations

Yuanfeng Ji, Lu Zhang, Jiaxiang Wu 0001, Bingzhe Wu, Lanqing Li, Long-Kai Huang, Tingyang Xu, Yu Rong, Jie Ren, Ding Xue, Houtim Lai, Wei Liu, JunZhou Huang, Shuigeng Zhou, Ping Luo, Peilin Zhao, Yatao Bian. DrugOOD: Out-of-Distribution Dataset Curator and Benchmark for AI-Aided Drug Discovery - a Focus on Affinity Prediction Problems with Noise Annotations. In Brian Williams 0001, Yiling Chen 0001, Jennifer Neville, editors, Thirty-Seventh AAAI Conference on Artificial Intelligence, AAAI 2023, Thirty-Fifth Conference on Innovative Applications of Artificial Intelligence, IAAI 2023, Thirteenth Symposium on Educational Advances in Artificial Intelligence, EAAI 2023, Washington, DC, USA, February 7-14, 2023. pages 8023-8031, AAAI Press, 2023. [doi]

Abstract

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