Building Efficient and Compact Data Structures for Simplicial Complexes

The Simplex Tree (ST) is a recently introduced data structure that can represent abstract simplicial complexes of any dimension and allows efficient implementation of a large range of basic operations on simplicial complexes. In this paper, we show how to optimally compress the Simplex Tree while retaining its functionalities. In addition, we propose two new data structures called the Maximal Simplex Tree (MxST) and the Simplex Array List (SAL). We analyze the compressed Simplex Tree, the Maximal Simplex Tree, and the Simplex Array List under various settings.Comment: An extended abstract appeared in the proceedings of SoCG 201

Restricted Value Iteration: Theory and Algorithms

Value iteration is a popular algorithm for finding near optimal policies for POMDPs. It is inefficient due to the need to account for the entire belief space, which necessitates the solution of large numbers of linear programs. In this paper, we study value iteration restricted to belief subsets. We show that, together with properly chosen belief subsets, restricted value iteration yields near-optimal policies and we give a condition for determining whether a given belief subset would bring about savings in space and time. We also apply restricted value iteration to two interesting classes of POMDPs, namely informative POMDPs and near-discernible POMDPs

A topological approach for protein classification

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 fundamental challenge in molecular biology. Protein classification, which is typically done through measuring the similarity be- tween proteins based on protein sequence or physical information, serves as a crucial step toward the understanding of protein function and dynamics. Persistent homology is a new branch of algebraic topology that has found its success in the topological data analysis in a variety of disciplines, including molecular biology. The present work explores the potential of using persistent homology as an indepen- dent tool for protein classification. To this end, we propose a molecular topological fingerprint based support vector machine (MTF-SVM) classifier. Specifically, we construct machine learning feature vectors solely from protein topological fingerprints, which are topological invariants generated during the filtration process. To validate the present MTF-SVM approach, we consider four types of problems. First, we study protein-drug binding by using the M2 channel protein of influenza A virus. We achieve 96% accuracy in discriminating drug bound and unbound M2 channels. Additionally, we examine the use of MTF-SVM for the classification of hemoglobin molecules in their relaxed and taut forms and obtain about 80% accuracy. The identification of all alpha, all beta, and alpha-beta protein domains is carried out in our next study using 900 proteins. We have found a 85% success in this identifica- tion. Finally, we apply the present technique to 55 classification tasks of protein superfamilies over 1357 samples. An average accuracy of 82% is attained. The present study establishes computational topology as an independent and effective alternative for protein classification