Approximating Local Homology from Samples

Recently, multi-scale notions of local homology (a variant of persistent homology) have been used to study the local structure of spaces around a given point from a point cloud sample. Current reconstruction guarantees rely on constructing embedded complexes which become difficult in high dimensions. We show that the persistence diagrams used for estimating local homology, can be approximated using families of Vietoris-Rips complexes, whose simple constructions are robust in any dimension. To the best of our knowledge, our results, for the first time, make applications based on local homology, such as stratification learning, feasible in high dimensions.Comment: 23 pages, 14 figure

Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

This work introduces a number of algebraic topology approaches, such as multicomponent persistent homology, multi-level persistent homology and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. Multicomponent persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characterize similarities between molecules and are further integrated with a variety of machine learning algorithms, including k-nearest neighbors, ensemble of trees, and deep convolutional neural networks, to manifest their descriptive and predictive powers for chemical and biological problems. Extensive numerical experiments involving more than 4,000 protein-ligand complexes from the PDBBind database and near 100,000 ligands and decoys in the DUD database are performed to test respectively the scoring power and the virtual screening power of the proposed topological approaches. It is demonstrated that the present approaches outperform the modern machine learning based methods in protein-ligand binding affinity predictions and ligand-decoy discrimination

Multidimensional persistent homology is stable

Multidimensional persistence studies topological features of shapes by analyzing the lower level sets of vector-valued functions. The rank invariant completely determines the multidimensional analogue of persistent homology groups. We prove that multidimensional rank invariants are stable with respect to function perturbations. More precisely, we construct a distance between rank invariants such that small changes of the function imply only small changes of the rank invariant. This result can be obtained by assuming the function to be just continuous. Multidimensional stability opens the way to a stable shape comparison methodology based on multidimensional persistence.Comment: 14 pages, 3 figure