361 citations · 786 across the 19 of their papers we have counts for
4 papers · 1 filter
OTMol: Robust Molecular Structure Comparison via Optimal Transport
Xiaoqi Wei, Xuhang Dai, Yaqi Wu +3
Root-mean-square deviation (RMSD) is widely used to assess structural similarity in systems ranging from flexible ligand conformers to complex molecular cluster configurations. Des…
A review of mathematical representations of biomolecules
Duc D Nguyen, Zixuan Cang, Guo-Wei Wei
Recently, machine learning (ML) has established itself in various worldwide benchmarking competitions in computational biology, including Critical Assessment of Structure Predictio…
Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges
Duc Duy Nguyen, Zixuan Cang, Kedi Wu +3
Advanced mathematics, such as multiscale weighted colored graph and element specific persistent homology, and machine learning including deep neural networks were integrated to con…
A topological approach for protein classification
Zixuan Cang, Lin Mu, Kedi Wu +3
Protein function and dynamics are closely related to its sequence and structure. However prediction of protein function and dynamics from its sequence and structure is still a fund…