Synthesising Graphical Theories

In recent years, diagrammatic languages have been shown to be a powerful and expressive tool for reasoning about physical, logical, and semantic processes represented as morphisms in a monoidal category. In particular, categorical quantum mechanics, or "Quantum Picturalism", aims to turn concrete features of quantum theory into abstract structural properties, expressed in the form of diagrammatic identities. One way we search for these properties is to start with a concrete model (e.g. a set of linear maps or finite relations) and start composing generators into diagrams and looking for graphical identities. Naively, we could automate this procedure by enumerating all diagrams up to a given size and check for equalities, but this is intractable in practice because it produces far too many equations. Luckily, many of these identities are not primitive, but rather derivable from simpler ones. In 2010, Johansson, Dixon, and Bundy developed a technique called conjecture synthesis for automatically generating conjectured term equations to feed into an inductive theorem prover. In this extended abstract, we adapt this technique to diagrammatic theories, expressed as graph rewrite systems, and demonstrate its application by synthesising a graphical theory for studying entangled quantum states.Comment: 10 pages, 22 figures. Shortened and one theorem adde

Enumerating molecules.

This report is a comprehensive review of the field of molecular enumeration from early isomer counting theories to evolutionary algorithms that design molecules in silico. The core of the review is a detail account on how molecules are counted, enumerated, and sampled. The practical applications of molecular enumeration are also reviewed for chemical information, structure elucidation, molecular design, and combinatorial library design purposes. This review is to appear as a chapter in Reviews in Computational Chemistry volume 21 edited by Kenny B. Lipkowitz

Generation of Graph Classes with Efficient Isomorph Rejection

In this thesis, efficient isomorph-free generation of graph classes with the method of generation by canonical construction path(GCCP) is discussed. The method GCCP has been invented by McKay in the 1980s. It is a general method to recursively generate combinatorial objects avoiding isomorphic copies. In the introduction chapter, the method of GCCP is discussed and is compared to other well-known methods of generation. The generation of the class of quartic graphs is used as an example to explain this method. Quartic graphs are simple regular graphs of degree four. The programs, we developed based on GCCP, generate quartic graphs with 18 vertices more than two times as efficiently as the well-known software GENREG does. This thesis also demonstrates how the class of principal graph pairs can be generated exhaustively in an efficient way using the method of GCCP. The definition and importance of principal graph pairs come from the theory of subfactors where each subfactor can be modelled as a principal graph pair. The theory of subfactors has applications in the theory of von Neumann algebras, operator algebras, quantum algebras and Knot theory as well as in design of quantum computers. While it was initially expected that the classification at index 3 + √5 would be very complicated, using GCCP to exhaustively generate principal graph pairs was critical in completing the classification of small index subfactors to index 5¼. The other set of classes of graphs considered in this thesis contains graphs without a given set of cycles. For a given set of graphs, H, the Turán Number of H, ex(n,H), is defined to be the maximum number of edges in a graph on n vertices without a subgraph isomorphic to any graph in H. Denote by EX(n,H), the set of all extremal graphs with respect to n and H, i.e., graphs with n vertices, ex(n,H) edges and no subgraph isomorphic to any graph in H. We consider this problem when H is a set of cycles. New results for ex(n, C) and EX(n, C) are introduced using a set of algorithms based on the method of GCCP. Let K be an arbitrary subset of {C3, C4, C5, . . . , C32}. For given n and a set of cycles, C, these algorithms can be used to calculate ex(n, C) and extremal graphs in Ex(n, C) by recursively extending smaller graphs without any cycle in C where C = K or C = {C3, C5, C7, . . .} ᴜ K and n≤64. These results are considerably in excess of the previous results of the many researchers who worked on similar problems. In the last chapter, a new class of canonical relabellings for graphs, hierarchical canonical labelling, is introduced in which if the vertices of a graph, G, is canonically labelled by {1, . . . , n}, then G\{n} is also canonically labelled. An efficient hierarchical canonical labelling is presented and the application of this labelling in generation of combinatorial objects is discussed

Efficient algorithms for listing unlabeled graphs

Available from British Library Document Supply Centre- DSC:4534.9203(EU-CSR--7-90) / BLDSC - British Library Document Supply CentreSIGLEGBUnited Kingdo

Efficient algorithms for listing unlabeled graphs

Available from British Library Document Supply Centre- DSC:4534.9203(EU-CSR--7-90) / BLDSC - British Library Document Supply CentreSIGLEGBUnited Kingdo