3,558 research outputs found
An Efficient Algorithm for Enumerating Chordless Cycles and Chordless Paths
A chordless cycle (induced cycle) of a graph is a cycle without any
chord, meaning that there is no edge outside the cycle connecting two vertices
of the cycle. A chordless path is defined similarly. In this paper, we consider
the problems of enumerating chordless cycles/paths of a given graph
and propose algorithms taking time for each chordless cycle/path. In
the existing studies, the problems had not been deeply studied in the
theoretical computer science area, and no output polynomial time algorithm has
been proposed. Our experiments showed that the computation time of our
algorithms is constant per chordless cycle/path for non-dense random graphs and
real-world graphs. They also show that the number of chordless cycles is much
smaller than the number of cycles. We applied the algorithm to prediction of
NMR (Nuclear Magnetic Resonance) spectra, and increased the accuracy of the
prediction
Generation, Ranking and Unranking of Ordered Trees with Degree Bounds
We study the problem of generating, ranking and unranking of unlabeled
ordered trees whose nodes have maximum degree of . This class of trees
represents a generalization of chemical trees. A chemical tree is an unlabeled
tree in which no node has degree greater than 4. By allowing up to
children for each node of chemical tree instead of 4, we will have a
generalization of chemical trees. Here, we introduce a new encoding over an
alphabet of size 4 for representing unlabeled ordered trees with maximum degree
of . We use this encoding for generating these trees in A-order with
constant average time and O(n) worst case time. Due to the given encoding, with
a precomputation of size and time O(n^2) (assuming is constant), both
ranking and unranking algorithms are also designed taking O(n) and O(nlogn)
time complexities.Comment: In Proceedings DCM 2015, arXiv:1603.0053
Faster Algorithms for the Maximum Common Subtree Isomorphism Problem
The maximum common subtree isomorphism problem asks for the largest possible
isomorphism between subtrees of two given input trees. This problem is a
natural restriction of the maximum common subgraph problem, which is -hard in general graphs. Confining to trees renders polynomial time
algorithms possible and is of fundamental importance for approaches on more
general graph classes. Various variants of this problem in trees have been
intensively studied. We consider the general case, where trees are neither
rooted nor ordered and the isomorphism is maximum w.r.t. a weight function on
the mapped vertices and edges. For trees of order and maximum degree
our algorithm achieves a running time of by
exploiting the structure of the matching instances arising as subproblems. Thus
our algorithm outperforms the best previously known approaches. No faster
algorithm is possible for trees of bounded degree and for trees of unbounded
degree we show that a further reduction of the running time would directly
improve the best known approach to the assignment problem. Combining a
polynomial-delay algorithm for the enumeration of all maximum common subtree
isomorphisms with central ideas of our new algorithm leads to an improvement of
its running time from to ,
where is the order of the larger tree, is the number of different
solutions, and is the minimum of the maximum degrees of the input
trees. Our theoretical results are supplemented by an experimental evaluation
on synthetic and real-world instances
Mixed-Integer Convex Nonlinear Optimization with Gradient-Boosted Trees Embedded
Decision trees usefully represent sparse, high dimensional and noisy data.
Having learned a function from this data, we may want to thereafter integrate
the function into a larger decision-making problem, e.g., for picking the best
chemical process catalyst. We study a large-scale, industrially-relevant
mixed-integer nonlinear nonconvex optimization problem involving both
gradient-boosted trees and penalty functions mitigating risk. This
mixed-integer optimization problem with convex penalty terms broadly applies to
optimizing pre-trained regression tree models. Decision makers may wish to
optimize discrete models to repurpose legacy predictive models, or they may
wish to optimize a discrete model that particularly well-represents a data set.
We develop several heuristic methods to find feasible solutions, and an exact,
branch-and-bound algorithm leveraging structural properties of the
gradient-boosted trees and penalty functions. We computationally test our
methods on concrete mixture design instance and a chemical catalysis industrial
instance
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