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README.md
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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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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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- 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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```
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