6 papers
Is Retrieval All You Need? Assessment and Emergence of Novelty in Protein Structure Generation
Tongyue Xu, Yijie Zhang, Mutian He +4
Protein backbone generation models are often credited with exploring novel fold space based solely on low full-chain similarity to known proteins, yet this cannot distinguish a gen…
GeoCycler: Reward-Aligned 3D Diffusion for Constraint-Conditioned Cyclic Peptide Design
Jingjie Zhang, Hanqun Cao, Haosen Shi +10
Cyclic peptides are attractive therapeutic modalities because their closed-ring topology can improve stability and target specificity. However, de novo cyclic peptide design remain…
CA-DEL: An Open Multi-Target, Multi-Modal Benchmark for Learning from DNA-Encoded Library Screens
Mutian He, Hanqun Cao, Cheng Tan +4
The success of machine learning in drug discovery hinges on learning the relationship between a chemical structure and its biological activity. While DNA-Encoded Library (DEL) tech…
Bi-TEAM: A Unified Cross-Scale Representation Learning Framework for Chemically Modified Biomolecules
Chunbin Gu, Zijun Gao, Mutian He +8
Representation learning for protein biochemical space faces a difficult trade-off: protein language models excel at capturing long-range biological semantics but often miss fine-gr…
CONFIDE: Hallucination Assessment for Reliable Biomolecular Structure Prediction and Design
Zijun Gao, Mutian He, Shijia Sun +8
Reliable evaluation of protein structure predictions remains challenging, as metrics like pLDDT capture energetic stability but often miss subtle errors such as atomic clashes or c…
DEL-Ranking: Ranking-Correction Denoising Framework for Elucidating Molecular Affinities in DNA-Encoded Libraries
Hanqun Cao, Mutian He, Ning Ma +3
DNA-encoded library (DEL) screening has revolutionized the detection of protein-ligand interactions through read counts, enabling rapid exploration of vast chemical spaces. However…