Topological Fusion Model for Molecular Property Prediction

• Published in: Applied intelligence (Dordrecht, Netherlands) Vol. 55; no. 11; p. 819
• Main Authors: Rong, Xia, Haotian, Xu, Junwei, Wu, Shufei, Zhang, Mingjie, Sun, Jiejie, Liu, Quan, Zhang
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.07.2025; Springer Nature B.V
• Subjects: Aldehydes; Artificial Intelligence; Chemical bonds; Chemical synthesis; Computer Science; Covalent bonds; Data analysis; Datasets; Deep learning; Functional groups; Hydrogen bonds; Machine learning; Machines; Manufacturing; Mechanical Engineering; Molecular properties; Neural networks; Processes; Signal processing; Topology; Topological structure; Positional encoding; 3D molecular

The prominence of 3D molecular property prediction arises from its ability to provide insights into the drug discovery and design, material science and chemical synthesis. Transformer-based models have been widely adopted to autonomously learn long-range atom-to-atom interactions on a global scale,...