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quant-ph2024
Efficient molecular conformation generation with quantum-inspired algorithm
Yunting Li, Xiaopeng Cui, Zhaoping Xiong +7
Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quant…
quant-ph2023
Q-Drug: a Framework to bring Drug Design into Quantum Space using Deep Learning
Zhaoping Xiong, Xiaopeng Cui, Xinyuan Lin +5
Optimizing the properties of molecules (materials or drugs) for stronger toughness, lower toxicity, or better bioavailability has been a long-standing challenge. In this context, w…