分子成像能以非侵入性的方式重现活体细胞的生理功能和生物学过程，提高疾病的早期和特异性诊断水平。纳米颗粒/材料具有物理性质可控性高、易于表面修饰、血液循环时间长和可功能化等优点，在疾病诊断与治疗中显示出巨大潜力。但如何阐明纳米材料多功能间的内在联系、解决其代谢及安全性等关键机制难题、实现纳米颗粒/材料多功能性到临床多功能性的转化，成为目前研究的短板。本文就纳米颗粒/材料在分子成像及诊疗一体化中的应用现状、最新研究进展、面临的挑战和未来前景进行述评。“,”Molecular imaging enables us to non-invasively visualize cellular physiological functions and biological processes in living subjects, allowing the accurate diagnosis of diseases at early stages. Nanoparticles can offer several advantages, such as controllable physical properties, facile surface modification, long circulation time, and functionalization, which have been developed for clinical diagnosis and treatment. However, the shortcomings of the current study are mainly focused on how to clarify the key mechanisms of nanomaterials (inherent relationships between multifunctions, nanomaterials, metabolism, and biocompatibility) and to achieve clinical translation. Here, we review the current status, advances, challenges, and future prospects of nanomaterials in molecular imaging and integration of diagnosis and treatment.