26 citations · 34 across the 4 of their papers we have counts for
4 papers
Pretraining a Foundation Model for Small-Molecule Natural Products
Yuheng Ding, Bo Qiang, Shaoning Li +8
Natural products, as metabolites from microorganisms, animals, or plants, exhibit diverse biological activities, making them crucial for drug discovery. Nowadays, existing deep lea…
Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Ningfeng Liu, Jie Yu, Siyu Xiu +7
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challen…
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Bo Qiang, Yuxuan Song, Minkai Xu +5
Generating desirable molecular structures in 3D is a fundamental problem for drug discovery. Despite the considerable progress we have achieved, existing methods usually generate m…
Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model
Bo Qiang, Yiran Zhou, Yuheng Ding +5
Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning…