259 citations · 631 across the 36 of their papers we have counts for
20 papers · 1 filter
Integration of persistent Laplacian and pre-trained transformer for protein solubility changes upon mutation
JunJie Wee, Jiahui Chen, Kelin Xia +1
Protein mutations can significantly influence protein solubility, which results in altered protein functions and leads to various diseases. Despite of tremendous effort, machine le…
Persistent Dirac for molecular representation
JunJie Wee, Ginestra Bianconi, Kelin Xia
Molecular representations are of fundamental importance for the modeling and analysis of molecular systems. Representation models and in general approaches based on topological dat…
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug design
JunJie Wee, Kelin Xia
Efficient molecular featurization is one of the major issues for machine learning models in drug design. Here we propose persistent Ricci curvature (PRC), in particular Ollivier pe…
Weighted persistent homology for biomolecular data analysis
Zhenyu Meng, D Vijay Anand, Yunpeng Lu +2
In this paper, we systematically review weighted persistent homology (WPH) models and their applications in biomolecular data analysis. Essentially, the weight value, which reflect…
Multiscale virtual particle based elastic network model (MVP-ENM) for biomolecular normal mode analysis
Kelin Xia
In this paper, a multiscale virtual particle based elastic network model (MVP-ENM) is proposed for biomolecular normal mode analysis. The multiscale virtual particle model is propo…
Multiscale persistent functions for biomolecular structure characterization
Kelin Xia, Zhiming Li, Lin Mu
In this paper, we introduce multiscale persistent functions for biomolecular structure characterization. The essential idea is to combine our multiscale rigidity functions with per…