245 citations · 520 across the 8 of their papers we have counts for
3 papers · 1 filter
NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models
Zhuoran Qiao, Feizhi Ding, Thomas Dresselhaus +10
Structure determination is essential to a mechanistic understanding of diseases and the development of novel therapeutics. Machine-learning-based structure prediction methods have…
Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing
Shengchao Liu, Weili Nie, Chengpeng Wang +6
There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but…
Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry
Zhuoran Qiao, Anders S. Christensen, Matthew Welborn +3
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physic…