Related papers: Combinatorial Parameterized Algorithms for Chemica…
Fragment-based shape signature techniques have proven to be powerful tools for computer-aided drug design. They allow scientists to search for target molecules with some similarity to a known active compound. They do not require reference…
Grid graphs, and, more generally, $k\times r$ grid graphs, form one of the most basic classes of geometric graphs. Over the past few decades, a large body of works studied the (in)tractability of various computational problems on grid…
In Path Set Packing, the input is an undirected graph $G$, a collection $\calp$ of simple paths in $G$, and a positive integer $k$. The problem is to decide whether there exist $k$ edge-disjoint paths in $\calp$. We study the parameterized…
We give an analog of the Myhill-Nerode methods from formal language theory for hypergraphs and use it to derive the following results for two NP-hard hypergraph problems: * We provide an algorithm for testing whether a hypergraph has…
We consider algorithms for finding and counting small, fixed graphs in sparse host graphs. In the non-sparse setting, the parameters treedepth and treewidth play a crucial role in fast, constant-space and polynomial-space algorithms…
We prove that finding a rooted subtree with at least $k$ leaves in a digraph is a fixed parameter tractable problem. A similar result holds for finding rooted spanning trees with many leaves in digraphs from a wide family $\cal L$ that…
There are many classical problems in P whose time complexities have not been improved over the past decades. Recent studies of "Hardness in P" have revealed that, for several of such problems, the current fastest algorithm is the best…
Inspired by notorious combinatorial optimization problems on graphs, in this paper we consider a series of related problems defined using a metric space and topology determined by a graph. Particularly, we present the Independent Set,…
We present sparse tree-based and list-based density estimation methods for binary/categorical data. Our density estimation models are higher dimensional analogies to variable bin width histograms. In each leaf of the tree (or list), the…
Optimal Morse matchings reveal essential structures of cell complexes which lead to powerful tools to study discrete geometrical objects, in particular discrete 3-manifolds. However, such matchings are known to be NP-hard to compute on…
Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks,…
Hyperbolicity is a graph parameter related to how much a graph resembles a tree with respect to distances. Its computation is challenging as the main approaches consist in scanning all quadruples of the graph or using fast matrix…
Counting non-isomorphic tree-like multigraphs that include self-loops and multiple edges is an important problem in combinatorial enumeration, with applications in chemical graph theory, polymer science, and network modeling. Traditional…
In graph modification problems, one is given a graph G and the goal is to apply a minimum number of modification operations (such as edge deletions) to G such that the resulting graph fulfills a certain property. For example, the Cluster…
Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…
The maximum modularity of a graph is a parameter widely used to describe the level of clustering or community structure in a network. Determining the maximum modularity of a graph is known to be NP-complete in general, and in practice a…
Color coding is an algorithmic technique used in parameterized complexity theory to detect "small" structures inside graphs. The idea is to derandomize algorithms that first randomly color a graph and then search for an easily-detectable,…
Generalised hypertree width ($ghw$) is a hypergraph parameter that is central to the tractability of many prominent problems with natural hypergraph structure. Computing $ghw$ of a hypergraph is notoriously hard. The decision version of the…
In this paper we present an algorithmic framework for solving a class of combinatorial optimization problems on graphs with bounded pathwidth. The problems are NP-hard in general, but solvable in linear time on this type of graphs. The…
Motivated by the increasing need for fast processing of large-scale graphs, we study a number of fundamental graph problems in a message-passing model for distributed computing, called $k$-machine model, where we have $k$ machines that…