The Geometry of the Neighbor-Joining Algorithm for Small Trees

In 2007, Eickmeyer et al. showed that the tree topologies outputted by the Neighbor-Joining (NJ) algorithm and the balanced minimum evolution (BME) method for phylogenetic reconstruction are each determined by a polyhedral subdivision of the space of dissimilarity maps ${\R}^{n \choose 2}$, where $n$ is the number of taxa. In this paper, we will analyze the behavior of the Neighbor-Joining algorithm on five and six taxa and study the geometry and combinatorics of the polyhedral subdivision of the space of dissimilarity maps for six taxa as well as hyperplane representations of each polyhedral subdivision. We also study simulations for one of the questions stated by Eickmeyer et al., that is, the robustness of the NJ algorithm to small perturbations of tree metrics, with tree models which are known to be hard to be reconstructed via the NJ algorithm.Comment: 15 page

Optimality of the Neighbor Joining Algorithm and Faces of the Balanced Minimum Evolution Polytope

Balanced minimum evolution (BME) is a statistically consistent distance-based method to reconstruct a phylogenetic tree from an alignment of molecular data. In 2000, Pauplin showed that the BME method is equivalent to optimizing a linear functional over the BME polytope, the convex hull of the BME vectors obtained from Pauplin's formula applied to all binary trees. The BME method is related to the Neighbor Joining (NJ) algorithm, now known to be a greedy optimization of the BME principle. Further, the NJ and BME algorithms have been studied previously to understand when the NJ Algorithm returns a BME tree for small numbers of taxa. In this paper we aim to elucidate the structure of the BME polytope and strengthen knowledge of the connection between the BME method and NJ Algorithm. We first prove that any subtree-prune-regraft move from a binary tree to another binary tree corresponds to an edge of the BME polytope. Moreover, we describe an entire family of faces parametrized by disjoint clades. We show that these {\em clade-faces} are smaller dimensional BME polytopes themselves. Finally, we show that for any order of joining nodes to form a tree, there exists an associated distance matrix (i.e., dissimilarity map) for which the NJ Algorithm returns the BME tree. More strongly, we show that the BME cone and every NJ cone associated to a tree $T$ have an intersection of positive measure.Comment: 24 pages,4 figur

Combinatorial and computational investigations of Neighbor-Joining bias

The Neighbor-Joining algorithm is a popular distance-based phylogenetic method that computes a tree metric from a dissimilarity map arising from biological data. Realizing dissimilarity maps as points in Euclidean space, the algorithm partitions the input space into polyhedral regions indexed by the combinatorial type of the trees returned. A full combinatorial description of these regions has not been found yet; different sequences of Neighbor-Joining agglomeration events can produce the same combinatorial tree, therefore associating multiple geometric regions to the same algorithmic output. We resolve this confusion by defining agglomeration orders on trees, leading to a bijection between distinct regions of the output space and weighted Motzkin paths. As a result, we give a formula for the number of polyhedral regions depending only on the number of taxa. We conclude with a computational comparison between these polyhedral regions, to unveil biases introduced in any implementation of the algorithm.Comment: 18 pages, 11 figure