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社评“Ⅴide0S娇小粉嫩”-知识课堂

中国科大借Ⅴide0S娇小粉嫩力AI在催化领域取得重大突破

来源: 广州日报
2024-11-23 04:51:01

最佳回答

“Ⅴide0S娇小粉嫩”中国科大借Ⅴide0S娇小粉嫩力AI在催化领域取得重大突破

  中新Ⅴide0S娇小粉嫩网合肥11月22日电 (记Ⅴide0S娇小粉嫩者 吴兰)11月22日凌晨,《科学》(Science)杂志在线发表了中国科学技术大学李微雪课题组在催化领域的突破性研究成果,该研究通过揭示负载型金属催化剂的“金属-载体相互作用”本质,展示出AI在催化科学研究中的巨大潜力。

  催化研究中的一个重大科学挑战是调控“金属-载体相互作用”来提高催化性能,然而传统的实验研究方法难以洞察这一复杂问题的本质并定量预测相关现象。

可解释性人工智能揭示“金属-载体相互作用”本质。中国科大 供图

  在最新研究中,李微雪团队使用AI技术解决了这一困扰科学界近四十年的难题。基于多年积累,他们汇总了多篇文献中的大量实验数据,通过可解释性AI算法,从材料的基本性质出发,经过迭代式的数学操作构建了多达300亿个Ⅴide0S娇小粉嫩表达式,进而利用压缩感知算法,结合领域知识和理论推导,为“金属-载体相互作用”建立了物理清晰、数值准确的控制方程。

  据介绍,这一方程突破性地包含了“金属-金属相互作用”这一关键新变量,揭示了该变量对载体效应的调控作用,首次完整揭示了金属-载体相互作用的本质。

  该理论有效地迁移到了其他催化体系中,包括金属单原子催化剂和氧化物薄膜催化剂,展示了极高的普适性。此外,该理论成功地解决了氧化物载体在高温还原条件下包覆金属催化剂的难题。研究团队提出了“强金属-金属作用原理性判据”,预测了包覆现象的发生条件,不仅解释了迄今为止几乎所有观测到的包覆现象,还对未来研究方向作出了预测和指导。

  清华大学化学系李亚栋院士认为,该项成果解决了多相催化研究中的一个重大基础科学难题,对高效负载型催化剂的理性设计极具指导价值。李微雪教授表示,该成果有望加快新催化材料和新催化反应的发现,推动能源、环境和材料的绿色升级。

  尤其是,研究人员在该研究中创新性地利用可解释性人工智能算法从实验数据中提炼出数学模型和科学原理,解决了实际科研中的重大问题,这为推动人工智能技术与科学研究的深度融合提供了全新视角。(完)

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