中国科研团队给药物研发装上了“量子显微镜”|水蜜桃亚洲一二三四在线
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中新社合肥8月7日电 (记者 张俊)记者7日从安徽省量子计算工程研究中心获悉,中国科研团队给药物研发装上了“量子显微镜”,成功实现全球首个基于量子边编码技术的药物分子性质预测应用。
该项成果由本源量子计算科技(合肥)股份有限公司联合中国科学技术大学、合肥综合性国家科学中心人工智能研究院共同攻关,并在中国第三代自主超导量子计算机“本源悟空”上完成真机验证,该项技术为分子性质预测及药物研发开辟全新路径。
药物研发中,精准预测分子性质是快速筛选候选药物的关键。图神经网络方法用“图”结构来理解药物分子,原子是“点”,化学键是“边”。已有的量子算法可以提升对“点”的处理能力,但对“边”无能为力,就像拼图缺失关键模块,始终无法完整呈现分子特性。
研究团队创新设计的量子嵌入图神经网络架构,融入全球首创量子边编码技术和量子节点嵌入模式,首次在量子层面实现原子与化学键的同步处理,大幅提升了对分子行为的预测精度,显著提升药物发现效率。目前,基于该项技术的药物毒性预测真机应用已上线本源量子计算云平台。
“如果说传统图神经网络方法是‘望远镜’,那么融入全球首创量子边编码技术的量子嵌入图神经网络架构就是‘显微镜’。”“本源悟空”软件研制团队负责人窦猛汉介绍,该技术不仅能看清原子位置,更能清晰捕捉到化学键的相互作用,显著提升了关键药物性质预测准确率。例如,HIV抗病毒药物筛选准确率从73%跃升至97%,阿尔茨海默病药物预测准确率从64%提升至70%。
安徽省量子计算工程研究中心主任郭国平表示,量子嵌入图神经网络架构已成功在中国第三代自主超导量子计算机“本源悟空”上运行验证,标志着中国已初步具备实用化量子计算能力。(完)
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