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  # CausalBind: Causal Modeling and Learning for Protein-Molecule Virtual Screening (NeurIPS 2026 Oral)
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- Trained checkpoints of **CausalBind**. Code, training and evaluation: <https://github.com/lokali/CausalBind>
 
 
 
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  CausalBind is a dual-tower retrieval model for zero-shot protein-molecule virtual screening. A Perceiver-style concept
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  extractor decomposes the pocket structure, molecule structure and protein sequence into latent concepts, and a
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  title = {CausalBind: Causal Modeling and Learning for Protein-Molecule Virtual Screening},
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  author = {Li, Loka and Tian, Jin and Zhang, Kun},
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  booktitle = {Advances in Neural Information Processing Systems},
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- year = {2026}
 
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  }
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  ```
 
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  # CausalBind: Causal Modeling and Learning for Protein-Molecule Virtual Screening (NeurIPS 2026 Oral)
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+ Trained checkpoints of **CausalBind**.
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+
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+ - Paper: [arXiv:2610.07340](https://arxiv.org/abs/2610.07340)
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+ - Code, training and evaluation: <https://github.com/lokali/CausalBind>
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  CausalBind is a dual-tower retrieval model for zero-shot protein-molecule virtual screening. A Perceiver-style concept
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  extractor decomposes the pocket structure, molecule structure and protein sequence into latent concepts, and a
 
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  title = {CausalBind: Causal Modeling and Learning for Protein-Molecule Virtual Screening},
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  author = {Li, Loka and Tian, Jin and Zhang, Kun},
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  booktitle = {Advances in Neural Information Processing Systems},
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+ year = {2026},
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+ url = {https://arxiv.org/abs/2610.07340}
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  }
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  ```