8 papers
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…
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…
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
Yuchen Zhu, Donghai Zhao, Yangyang Zhang +10
Chemical space exploration underlies drug discovery, yet most generative models treat chemical space as a fixed, implicitly learned distribution, focusing on sampling molecules rat…
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…
ODesign: A World Model for Biomolecular Interaction Design
Odin Zhang, Xujun Zhang, Haitao Lin +34
Biomolecular interactions underpin almost all biological processes, and their rational design is central to programming new biological functions. Generative AI models have emerged…
Learning the PTM Code through a Coarse-to-Fine, Mechanism-Aware Framework
Jingjie Zhang, Hanqun Cao, Zijun Gao +8
Post-translational modifications (PTMs) form a combinatorial "code" that regulates protein function, yet deciphering this code - linking modified sites to their catalytic enzymes -…