The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designing molecular drugs or materials that incorporate multi-modality prior knowledge remains a critical and complex undertaking. Specifically, achieving a practical molecular design necessitates not only meeting the diversity requirements but also addressing structural and textural constraints with various symmetries outlined by domain experts. In this article, we present an innovative approach to tackle this inverse design problem by formulating it as a multi-modality guidance generation/optimization task. Our proposed solution involves a textural-structure alignment symmetric diffusion framework for the implementation of molecular generation/optimization tasks, namely 3DToMolo. 3DToMolo aims to harmonize diverse modalities, aligning them seamlessly to produce molecular structures adhere to specified symmetric structural and textural constraints by experts in the field. Experimental trials across three guidance generation settings have shown a superior hit generation performance compared to state-of-the-art methodologies. Moreover, 3DToMolo demonstrates the capability to generate novel molecules, incorporating specified target substructures, without the need for prior knowledge. This work not only holds general significance for the advancement of deep learning methodologies but also paves the way for a transformative shift in molecular design strategies. 3DToMolo creates opportunities for a more nuanced and effective exploration of the vast chemical space, opening new frontiers in the development of molecular entities with tailored properties and functionalities.

通过3DToMolo这一多模式引导生成/优化任务的文本结构对齐对称扩散框架，我们提出了一种创新方法来解决分子设计问题，取得了优于现有方法的结果表现，并能够生成包含指定目标亚结构的新型分子。

在三维空间中塑造分子：一种灵活的基于子结构的文本导向分子优化框架