SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction
Published in Under Review, 2024
Yanwen Huang*, Bowen Gao*, Yinjun Jia, Hongbo Ma, Wei-Ying Ma, Ya-Qin Zhang, Yanyan Lan
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Publications
You can also find my articles on my Google Scholar profile.
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics
Published in Under Review, 2024
Bowen Gao</strong>, Haichuan Tan, Yanwen Huang, Minsi Ren, Xiao Huang, Wei-Ying Ma, Ya-Qin Zhang, Yanyan Lan
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Multi-level Interaction Modeling for Protein Mutational Effect Prediction
Published in Under Review, 2024
Yuanle Mo, Xin Hong, Bowen Gao, Yinjun Jia, Yanyan Lan
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Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion
Published in ICML, 2024
Bowen Gao</strong>, Minsi Ren, Yuyan Ni, Yanwen Huang, Bo Qiang, Zhi-Ming Ma, Wei-Ying Ma, Yanyan Lan
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Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
Published in ICLR, 2024
Bowen Gao</strong>, Yinjun Jia, Yuanle Mo, Yuyan Ni, Weiying Ma, Zhiming Ma, Yanyan Lan
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Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods
Published in NeurIPS GenBio workshop, 2023
Minsi Ren, Bowen Gao, Bo Qiang, Yanyan Lan
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DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
Published in NeurIPS, 2023
Bowen Gao</strong>, Bo Qiang, Haichuan Tan, Yinjun Jia, Minsi Ren, Minsi Lu, Jingjing Liu, Wei-Ying Ma, Yanyan Lan
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Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Published in ICML, 2023
Bo Qiang, Yuxuan Song, Minkai Xu, Jingjing Gong, Bowen Gao, Hao Zhou, Weiying Ma, Yanyan Lan
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cancerAlign: Stratifying tumors by unsupervised alignment across cancer types
Published in Preprint, 2020
Bowen Gao, Yunan Luo, Jianzhu Ma, Sheng Wang
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