6 papers
Quantum Sampling Architecture for Protein Structure Reconstruction on Utility-Scale Hardware
Yuqi Zhang, Bo Fang, Yuxin Yang +6
Predicting the structure of short peptides in protein binding pockets remains difficult because this regime requires physics-based conformational search, yet existing methods do no…
Qronecker: A Certifiable Kronecker Compression Primitive for Quantum-Chemistry Hamiltonians
Yuqi Zhang, Sixu Chen, Feixiong Cheng +1
Processing qubit Hamiltonians derived from electronic-structure problems can become classically prohibitive because many downstream manipulations still rely on dense operator const…
A Quantum Framework for Protein Binding-Site Structure Prediction on Utility-Level Quantum Processors
Yuqi Zhang, Yuxin Yang, William Martin +8
Accurate prediction of protein active-site structures remains a central challenge in structural biology, particularly for short and flexible peptide fragments where conventional an…
Multi-view biomedical foundation models for molecule-target and property prediction
Parthasarathy Suryanarayanan, Yunguang Qiu, Shreyans Sethi +15
Quality molecular representations are key to foundation model development in bio-medical research. Previous efforts have typically focused on a single representation or molecular v…
QDockBank: A Dataset for Ligand Docking on Protein Fragments Predicted on Utility-Level Quantum Computers
Yuqi Zhang, Yuxin Yang, Cheng-Chang Lu +4
Protein structure prediction is a core challenge in computational biology, particularly for fragments within ligand-binding regions, where accurate modeling is still difficult. Qua…
A Deep Subgrouping Framework for Precision Drug Repurposing via Emulating Clinical Trials on Real-world Patient Data
Seungyeon Lee, Ruoqi Liu, Feixiong Cheng +1
Drug repurposing identifies new therapeutic uses for existing drugs, reducing the time and costs compared to traditional de novo drug discovery. Most existing drug repurposing stud…