Text-guided Diffusion Model for 3D Molecule Generation

De novo molecule design, the process of generating molecules with specific, chemically viable structures for target properties, is a cornerstone in the fields of biology, chemistry, and drug discovery (Hajduk and Greer, 2007; Mandal et al., 2009; Pyzer-Knapp et al., 2015; Barakat et al., 2014). It not only allows for the creation of subject molecules but also provides insights into the relationship between molecular structure and function, enabling the prediction and manipulation of biological activity. Constrained by the immense diversity of chemical space, manually generating property-specific molecules remains a daunting challenge (Gaudelet et al., 2021). However, the generation of molecules that precisely meet specific requirements, including the creation of tailor-made molecules, is a complex task due to the vastness of the chemical space and the intricate relationship between molecular structure and function. Overcoming this challenge is crucial for advancing our understanding of biological systems and for the development of new therapeutic agents.