In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a
library of compounds against known active ligands to identify the drug candidates that are …

With the great advancement of experimental tools, a tremendous amount of biomolecular
data has been generated and accumulated in various databases. The high dimensionality …

The structures of molecules and materials determine their functions. Understanding the
structure and function relationship is the holy grail of molecular and materials sciences …

Thanks to the tremendous progress in data, computing power and algorithms, AI-based
material mining and design have gained much attention. However, building high …

Hypergraph, as a generalization of the notions of graph and simplicial complex, has gained
a lot of attention in many fields. It is a relatively new mathematical model to describe the high …

In this paper, we introduce a density-sensitive bifiltration on Dowker complexes. Previously,
Dowker complexes were studied to address directional or bivariate data whereas density …

Persistent path homology represents an advanced mathematical approach explicitly tailored
for directed systems. With its remarkable ability to characterize unbalanced or asymmetrical …