Combinatorial Optimization

Combinatorial Optimization is an active research area that developed from the rich interaction among many mathematical areas, including combinatorics, graph theory, geometry, optimization, probability, theoretical computer science, and many others. It combines algorithmic and complexity analysis with a mature mathematical foundation and it yields both basic research and applications in manifold areas such as, for example, communications, economics, traffic, network design, VLSI, scheduling, production, computational biology, to name just a few. Through strong inner ties to other mathematical fields it has been contributing to and benefiting from areas such as, for example, discrete and convex geometry, convex and nonlinear optimization, algebraic and topological methods, geometry of numbers, matroids and combinatorics, and mathematical programming. Moreover, with respect to applications and algorithmic complexity, Combinatorial Optimization is an essential link between mathematics, computer science and modern applications in data science, economics, and industry

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

On simultaneous min-entropy smoothing

In the context of network information theory, one often needs a multiparty probability distribution to be typical in several ways simultaneously. When considering quantum states instead of classical ones, it is in general difficult to prove the existence of a state that is jointly typical. Such a difficulty was recently emphasized and conjectures on the existence of such states were formulated. In this paper, we consider a one-shot multiparty typicality conjecture. The question can then be stated easily: is it possible to smooth the largest eigenvalues of all the marginals of a multipartite state {\rho} simultaneously while staying close to {\rho}? We prove the answer is yes whenever the marginals of the state commute. In the general quantum case, we prove that simultaneous smoothing is possible if the number of parties is two or more generally if the marginals to optimize satisfy some non-overlap property.Comment: 5 page