31,291 research outputs found
Heuristics-Guided Exploration of Reaction Mechanisms
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
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 , improving upon the classical time
complexity of of Pujol and Stehl\'{e} and the of Micciancio and Voulgaris, while heuristically we expect to find a
shortest vector in time , improving upon the classical time
complexity of 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
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
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
- …