31,291 research outputs found

    Heuristics-Guided Exploration of Reaction Mechanisms

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    For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive species are involved that might cause a myriad of side reactions. Without automation, a complete investigation of complex reaction mechanisms is tedious and possibly unfeasible. Therefore, only the expected dominant reaction paths of a chemical reaction network (e.g., a catalytic cycle or an enzymatic cascade) are usually explored in practice. Here, we present a computational protocol that constructs such networks in a parallelized and automated manner. Molecular structures of reactive complexes are generated based on heuristic rules derived from conceptual electronic-structure theory and subsequently optimized by quantum chemical methods to produce stable intermediates of an emerging reaction network. Pairs of intermediates in this network that might be related by an elementary reaction according to some structural similarity measure are then automatically detected and subjected to an automated search for the connecting transition state. The results are visualized as an automatically generated network graph, from which a comprehensive picture of the mechanism of a complex chemical process can be obtained that greatly facilitates the analysis of the whole network. We apply our protocol to the Schrock dinitrogen-fixation catalyst to study alternative pathways of catalytic ammonia production.Comment: 27 pages, 9 figure

    Solving the Shortest Vector Problem in Lattices Faster Using Quantum Search

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    By applying Grover's quantum search algorithm to the lattice algorithms of Micciancio and Voulgaris, Nguyen and Vidick, Wang et al., and Pujol and Stehl\'{e}, we obtain improved asymptotic quantum results for solving the shortest vector problem. With quantum computers we can provably find a shortest vector in time 21.799n+o(n)2^{1.799n + o(n)}, improving upon the classical time complexity of 22.465n+o(n)2^{2.465n + o(n)} of Pujol and Stehl\'{e} and the 22n+o(n)2^{2n + o(n)} of Micciancio and Voulgaris, while heuristically we expect to find a shortest vector in time 20.312n+o(n)2^{0.312n + o(n)}, improving upon the classical time complexity of 20.384n+o(n)2^{0.384n + o(n)} of Wang et al. These quantum complexities will be an important guide for the selection of parameters for post-quantum cryptosystems based on the hardness of the shortest vector problem.Comment: 19 page

    A Domain-Independent Algorithm for Plan Adaptation

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    The paradigms of transformational planning, case-based planning, and plan debugging all involve a process known as plan adaptation - modifying or repairing an old plan so it solves a new problem. In this paper we provide a domain-independent algorithm for plan adaptation, demonstrate that it is sound, complete, and systematic, and compare it to other adaptation algorithms in the literature. Our approach is based on a view of planning as searching a graph of partial plans. Generative planning starts at the graph's root and moves from node to node using plan-refinement operators. In planning by adaptation, a library plan - an arbitrary node in the plan graph - is the starting point for the search, and the plan-adaptation algorithm can apply both the same refinement operators available to a generative planner and can also retract constraints and steps from the plan. Our algorithm's completeness ensures that the adaptation algorithm will eventually search the entire graph and its systematicity ensures that it will do so without redundantly searching any parts of the graph.Comment: See http://www.jair.org/ for any accompanying file

    Taming Numbers and Durations in the Model Checking Integrated Planning System

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    The Model Checking Integrated Planning System (MIPS) is a temporal least commitment heuristic search planner based on a flexible object-oriented workbench architecture. Its design clearly separates explicit and symbolic directed exploration algorithms from the set of on-line and off-line computed estimates and associated data structures. MIPS has shown distinguished performance in the last two international planning competitions. In the last event the description language was extended from pure propositional planning to include numerical state variables, action durations, and plan quality objective functions. Plans were no longer sequences of actions but time-stamped schedules. As a participant of the fully automated track of the competition, MIPS has proven to be a general system; in each track and every benchmark domain it efficiently computed plans of remarkable quality. This article introduces and analyzes the most important algorithmic novelties that were necessary to tackle the new layers of expressiveness in the benchmark problems and to achieve a high level of performance. The extensions include critical path analysis of sequentially generated plans to generate corresponding optimal parallel plans. The linear time algorithm to compute the parallel plan bypasses known NP hardness results for partial ordering by scheduling plans with respect to the set of actions and the imposed precedence relations. The efficiency of this algorithm also allows us to improve the exploration guidance: for each encountered planning state the corresponding approximate sequential plan is scheduled. One major strength of MIPS is its static analysis phase that grounds and simplifies parameterized predicates, functions and operators, that infers knowledge to minimize the state description length, and that detects domain object symmetries. The latter aspect is analyzed in detail. MIPS has been developed to serve as a complete and optimal state space planner, with admissible estimates, exploration engines and branching cuts. In the competition version, however, certain performance compromises had to be made, including floating point arithmetic, weighted heuristic search exploration according to an inadmissible estimate and parameterized optimization
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