Sculpting Molecules in 3D: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization

arXiv:2403.03425v1 Announce Type: new
Abstract: 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 …

abstract ai-generated content arxiv challenge cs.lg data deep learning designing drugs framework generated however integration landscape materials molecules optimization physics.chem-ph prior q-bio.bm quality quality data research scientific research text type