论文标题
在机器学习时代的反应和光谱的原子模拟-VADIS？
Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning -- Quo Vadis?
论文作者
论文摘要
使用准确的能量函数的原子模拟可以提供分子水平的洞察力，以了解气体和凝结相中分子的功能运动。随着最近开发和目前在将其与机器学习技术相结合和结合的努力的努力，为使这种动态模拟更接近现实提供了独特的机会。这种观点从该领域的他人的努力以及您自己的一些工作中描述了该领域的现状，并讨论了未来的问题和未来的前景。
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in integrating and combining this with machine learning techniques provides a unique opportunity to bring such dynamics simulations closer to reality. This perspective delineates the present status of the field from efforts of others in the field and some of your own work and discusses open questions and future prospects.
