Sculpting molecules in text-3D space: a flexible substructure aware framework for text-oriented molecular optimization

Sculpting molecules in text-3D space: a flexible substructure aware framework for text-oriented molecular optimization

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 inco...

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Bibliographic Details
Main Authors: Kaiwei Zhang, Yange Lin, Guangcheng Wu, Yuxiang Ren, Xuecang Zhang, Bo Wang, Xiao-Yu Zhang, Weitao Du
Format: Article
Language:English
Published: BMC 2025-05-01
Series:BMC Bioinformatics
Subjects:
Molecule optimization
Diffusion model
Drug discovery
Multi-modality
AI for biology
Online Access:https://doi.org/10.1186/s12859-025-06072-w
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https://doi.org/10.1186/s12859-025-06072-w

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