3 citations · 8 across the 5 of their papers we have counts for
5 papers
Navigating committor landscape of biomolecules with a general pairwise interaction model
Jintu Zhang, Zichang Jin, Huifeng Zhao +5
Sampling rare conformation transitions between metastable states is a central challenge in atomistic simulations. While the committor function serve as an ideal reaction coordinate…
Token-Mol 1.0: Tokenized drug design with large language model
Jike Wang, Rui Qin, Mingyang Wang +17
Significant interests have recently risen in leveraging sequence-based large language models (LLMs) for drug design. However, most current applications of LLMs in drug discovery la…
PPFlow: Target-aware Peptide Design with Torsional Flow Matching
Haitao Lin, Odin Zhang, Huifeng Zhao +5
Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades. However, methods of AI-assisted peptide drug discovery are not fully explored.…
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
Odin Zhang, Haitao Lin, Hui Zhang +7
The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have be…
Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
Odin Zhang, Yufei Huang, Shichen Cheng +14
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pock…