AI-Driven Drug Discovery, Immunoinformatics, Digital Health

We are committed to the field of artificial intelligence (AI) for bioinformatics computing and digital health. By advancing the development and application of cutting-edge deep learning and large model technologies, we aim to tackle the complex diseases that humans face in their pursuit of high-quality health, such as obesity, diabetes, and tumors. Utilizing AI to the multi-omics and clinical big data, we strike to elucidate the high-order links between cellular phenotypes and underlying molecular mechanism. Meanwhile, we built generative large language models to accelerate the de novo design of small molecule drugs, antibodies and vaccines.

Recent Works


Toward simultaneous pseudo-space reconstruction and cell-type deconvolution of single-cell spatial transcriptome using SpaDicer, Cell Reports Methods, 101465, 2026

Junming Zhang, Shi Yin, Lingxi Xu, Chen Wu, Hui Liu*

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Bridging the phenotype-target gap for molecular generation via multi-objective reinforcement learning, Bioinformatics (ISMB 2026), 2026

Haotian Guo, Hui Liu*

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tcrLM: a lightweight protein language model for predicting T cell receptor and epitope binding specificity, Cell Reports Methods, 2026

Chenpeng Yu, Xing Fang, Hui Liu*

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Learning Cross-Domain Representations for Transferable Drug Perturbations on Single-Cell Transcriptional Responses, AAAI2025

Hui Liu*, Shikai Jin

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Identifying drug-resistant individual cells within tumors by semi-supervised transfer learning from bulk to single-cell transcriptome, Communications Biology, 2025

Kaishuan Huang, Hui Liu*

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UnifyImmun: a unified cross-attention model for predicting antigen immunogenicity, Nature Machine Intelligence, 2025

Chenpeng Yu, Xing Fang, Shiye Tian, Hui Liu*

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Phenotypic Profile-Informed Generation of Drug-Like Molecules via Dual-Channel Variational Autoencoders, IJCAI2025, 2025

Hui Liu, Shiye Tian, Xuejun Liu*

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Predicting Single-Cell Drug Sensitivity Utilizing Adaptive Weighted Features for Multi-Source Domain Adaptation, JBHI, 2025

Hui Liu, Wei Duan, Judong Luo

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