Joining Forces for Reconstruction Inverse Problems

A spectral inverse problem concerns the reconstruction of parameters of a parent graph from prescribed spectral data of subgraphs. Also referred to as the P–NP Isomorphism Problem, Reconstruction or Exact Graph Matching, the aim is to seek sets of parameters to determine a graph uniquely. Other related inverse problems, including the Polynomial Reconstruction Problem (PRP), involve the recovery of graph invariants. The PRP seeks to extract the spectrum of a graph from the deck of cards each showing the spectrum of a vertex-deleted subgraph. We show how various algebraic methods join forces to reconstruct a graph or its invariants from a minimal set of restricted eigenvalue-eigenvector information of the parent graph or its subgraphs. We show how functions of the entries of eigenvectors of the adjacency matrix A of a graph can be retrieved from the spectrum of eigenvalues of A. We establish that there are two subclasses of disconnected graphs with each card of the deck showing a common eigenvalue. These could occur as possible counter examples to the positive solution of the PRP.

Graphs Having Most of Their Eigenvalues Shared by a Vertex Deleted Subgraph

Let G be a simple graph and {1,2,…,n} be its vertex set. The polynomial reconstruction problem asks the question: given a deck P(G) containing the n characteristic polynomials of the vertex deleted subgraphs G−1, G−2, …, G−n of G, can ϕ(G,x), the characteristic polynomial of G, be reconstructed uniquely? To date, this long-standing problem has only been solved in the affirmative for some specific classes of graphs. We prove that if there exists a vertex v such that more than half of the eigenvalues of G are shared with those of G−v, then this fact is recognizable from P(G), which allows the reconstruction of ϕ(G,x). To accomplish this, we make use of determinants of certain walk matrices of G. Our main result is used, in particular, to prove that the reconstruction of the characteristic polynomial from P(G) is possible for a large subclass of disconnected graphs, strengthening a result by Sciriha and Formosa.

Diagrammatic expansion of non-perturbative little string free energies

In [1] we have studied the single-particle free energy of a class of Little String Theories of A-type, which are engineered by N parallel M5-branes on a circle. To leading instanton order (from the perspective of the low energy U(N) gauge theory) and partially also to higher order, a decomposition was observed, which resembles a Feynman diagrammatic expansion: external states are given by expansion coefficients of the N = 1 BPS free energy and a quasi-Jacobi form that governs the BPS-counting of an M5-brane coupling to two M2-branes. The effective coupling functions were written as infinite series and similarities to modular graph functions were remarked. In the current work we continue and extend this study: working with the full non-perturbative BPS free energy, we analyse in detail the cases N = 2, 3 and 4. We argue that in these cases to leading instanton order all coupling functions can be written as a simple combination of two-point functions of a single free scalar field on the torus. We provide closed form expressions, which we conjecture to hold for generic N. To higher instanton order, we observe that a decomposition of the free energy in terms of higher point functions with the same external states is still possible but a priori not unique. We nevertheless provide evidence that tentative coupling functions are still combinations of scalar Greens functions, which are decorated with derivatives or multiplied with holomorphic Eisenstein series. We interpret these decorations as corrections of the leading order effective couplings and in particular link the latter to dihedral graph functions with bivalent vertices, which suggests an interpretation in terms of disconnected graphs.

On the General Position Number of Complementary Prisms

The general position number gp(G) of a graph G is the cardinality of a largest set of vertices S such that no element of S lies on a geodesic between two other elements of S. The complementary prism G G ¯ of G is the graph formed from the disjoint union of G and its complement G ¯ by adding the edges of a perfect matching between them. It is proved that gp(G G ¯ ) ≤ n(G) + 1 if G is connected and gp(G G ¯ ) ≤ n(G) if G is disconnected. Graphs G for which gp(G G ¯ ) = n(G) + 1 holds, provided that both G and G ¯ are connected, are characterized. A sharp lower bound on gp(G G ¯ ) is proved. If G is a connected bipartite graph or a split graph then gp(G G ¯ ) ∈ {n(G), n(G)+1}. Connected bipartite graphs and block graphs for which gp(G G ¯ ) = n(G) + 1 holds are characterized. A family of block graphs is constructed in which the gp-number of their complementary prisms is arbitrary smaller than their order.

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

<p>Machine learning solved many challenging problems in computer-assisted synthesis prediction (CASP). We formulate a reaction prediction problem in terms of node-classification in a disconnected graph of source molecules and generalize a graph convolution neural network for disconnected graphs. Here we demonstrate that our approach can successfully predict reaction outcome and atom-mapping during a chemical transformation. A set of experiments using the USPTO dataset demonstrates excellent performance and interpretability of the proposed model. Implicitly learned latent vector representation of chemical reactions strongly correlates with the class of the chemical reaction. Reactions with similar templates group together in the latent vector space.</p>