Understanding the Limitations of Deep Models for Molecular property prediction: Insights and Solutions

Jun Xia, Lecheng Zhang, Xiao Zhu, Yue Liu, Zhangyang Gao +5 more
2/12/2026

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[NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"

121PythonOct 20, 20232 years ago

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@article{xia2026understanding,
  title  = {Understanding the Limitations of Deep Models for Molecular property prediction: Insights and Solutions},
  author = {Jun Xia and Lecheng Zhang and Xiao Zhu and Yue Liu and Zhangyang Gao and Bozhen Hu and Cheng Tan and Jiangbin Zheng and Siyuan Li and Stan Z. Li},
  year   = {2026},
  doi    = {10.52202/075280-2827},
  url    = {https://doi.org/10.52202/075280-2827},
  journal = {NEURIPS 2023 2023}
}

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