Are we Making Much Progress? Revisiting Chemical Reaction Yield Prediction from an Imbalanced Regression Perspective

Author:

Ma Yihong1ORCID,Huang Xiaobao1ORCID,Nan Bozhao1ORCID,Moniz Nuno1ORCID,Zhang Xiangliang1ORCID,Wiest Olaf1ORCID,Chawla Nitesh V.1ORCID

Affiliation:

1. University of Notre Dame, Notre Dame, USA

Funder

NSF Center for Computer-Assisted Synthesis

Publisher

ACM

Reference17 articles.

1. Derek T Ahneman, Jesús G Estrada, Shishi Lin, Spencer D Dreher, and Abigail G Doyle. 2018. Predicting reaction performance in C--N cross-coupling using machine learning. Science (2018).

2. Paula Branco, Lu'is Torgo, and Rita P Ribeiro. 2017. SMOGN: a pre-processing approach for imbalanced regression. In First international workshop on learning with imbalanced domains: Theory and applications.

3. Nitesh V Chawla, Kevin W Bowyer, Lawrence O Hall, and W Philip Kegelmeyer. 2002. SMOTE: synthetic minority over-sampling technique. Journal of artificial intelligence research (2002).

4. Yu Gong Greg Mori and Frederick Tung. 2022. RankSim: Ranking Similarity Regularization for Deep Imbalanced Regression. In ICML.

5. Zhichun Guo Kehan Guo Bozhao Nan Yijun Tian Roshni G Iyer Yihong Ma Olaf Wiest Xiangliang Zhang Wei Wang Chuxu Zhang et al. 2023. Graph-based molecular representation learning. In IJCAI.

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