3 papers
physics.chem-ph2025
Benchmarking the Impact of Active Space Selection on the VQE Pipeline for Quantum Drug Discovery
Zhi Yin, Xiaoran Li, Zhupeng Han +6
Quantum computers promise scalable treatments of electronic structure, yet applying variational quantum eigensolvers (VQE) on realistic drug-like molecules remains constrained by t…
physics.chem-ph2025
SMILES-Inspired Transfer Learning for Quantum Operators in Generative Quantum Eigensolver
Zhi Yin, Xiaoran Li, Shengyu Zhang +2
Given the inherent limitations of traditional Variational Quantum Eigensolver(VQE) algorithms, the integration of deep generative models into hybrid quantum-classical frameworks, s…
physics.chem-ph2024
A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
Weitang Li, Zhi Yin, Xiaoran Li +10
Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharma…