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- Robust Optimization (4)
- primal heuristic (4)
- Large Neighborhood Search (3)
- Navier-Stokes equations (3)
- molecular dynamics (3)
- stochastic programming (3)
- ANOVA decomposition (2)
- FPTAS (2)
- Knapsack Problem (2)
- Markov models (2)
This paper provides a generic formulation for rolling stock planning problems in the context of intercity passenger traffic. The main contributions are a graph theoretical model and a Mixed-Integer-Programming formulation that integrate all main requirements of the considered Vehicle-Rotation-Planning problem (VRPP). We show that it is possible to solve this model for real-world instances provided by our industrial partner DB Fernverkehr AG using modern algorithms and computers.
We formulate the static mechanical coupling of a geometrically exact Cosserat rod
to a nonlinearly elastic continuum. In this setting, appropriate coupling conditions have
to connect a one-dimensional model with director variables to a three-dimensional
model without directors.
Two alternative coupling conditions are proposed,
which correspond to two different configuration trace spaces.
For both we show existence of solutions of the coupled problems, using the direct
method of the calculus of variations. From the first-order optimality conditions
we also derive the corresponding conditions for the dual variables. These are
then interpreted in mechanical terms.
We consider discretizations for reaction-diffusion systems with nonlinear
diffusion in two space dimensions. The applied model allows to handle heterogeneous
materials and uses the chemical potentials of the involved species as primary variables.
We propose an implicit Voronoi finite volume discretization on regular Delaunay
meshes that allows to prove uniform, mesh-independent global upper and lower L1
bounds for the chemical potentials. These bounds provide the main step for a convergence
analysis for the full discretized nonlinear evolution problem. The fundamental
ideas are energy estimates, a discrete Moser iteration and the use of discrete
Gagliardo-Nirenberg inequalities. For the proof of the Gagliardo-Nirenberg inequalities
we exploit that the discrete Voronoi finite volume gradient norm in 2d coincides
with the gradient norm of continuous piecewise linear finite elements.
We present Undercover, a primal heuristic for nonconvex mixed-integer nonlinear programming (MINLP) that explores a mixed-integer linear subproblem (sub-MIP) of a given MINLP. We solve a vertex covering problem to identify a minimal set of variables that need to be fixed in order to linearize each constraint, a so-called cover. Subsequently, these variables are fixed to values obtained from a reference point, e.g., an optimal solution of a linear relaxation. We apply domain propagation and conflict analysis to try to avoid infeasibilities and learn from them, respectively. Each feasible solution of the sub-MIP corresponds to a feasible solution of the original problem.
We present computational results on a test set of mixed-integer quadratically constrained programs (MIQCPs) and general MINLPs from MINLPLib. It turns out that the majority of these instances allow for small covers. Although general in nature, the heuristic appears most promising for MIQCPs, and complements nicely with existing root node heuristics in different state-of-the-art solvers.
We present Undercover, a primal heuristic for mixed-integer nonlinear programming (MINLP). The heuristic constructs a mixed-integer linear subproblem (sub-MIP) of a given MINLP by fixing a subset of the variables. We solve a set covering problem to identify a minimal set of variables which need to be fixed in order to linearise each constraint. Subsequently, these variables are fixed to approximate values, e.g. obtained from a linear outer approximation. The resulting sub-MIP is solved by a mixed-integer linear programming solver. Each feasible solution of the sub-MIP corresponds to a feasible solution of the original problem. Although general in nature, the heuristic seems most promising for mixed-integer quadratically constrained programmes (MIQCPs). We present computational results on a general test set of MIQCPs selected from the MINLPLib.
The pole condition approach for deriving transparent boundary conditions is extended to the time-dependent, two-dimensional case. Non-physical modes of the solution are identified by the position of poles of the solution's spatial Laplace transform in the complex plane. By requiring the Laplace transform to be analytic on some
problem dependent complex half-plane, these modes can be
suppressed. The resulting algorithm computes a finite number of coefficients of a series expansion of the Laplace transform, thereby providing an approximation to the exact boundary condition. The resulting error decays super-algebraically with the number of coefficients, so relatively few additional degrees of freedom are
sufficient to reduce the error to the level of the discretization error in the interior of the computational domain. The approach shows good results for the Schroedinger and the drift-diffusion equation
but, in contrast to the one-dimensional case, exhibits instabilities for the wave and Klein-Gordon equation. Numerical examples are shown that demonstrate the good performance in the former and the instabilities in the latter case.
We present a time-dependent finite element model of the human knee joint of full 3D geometric complexity together with advanced numerical algorithms needed for its simulation. The model comprises bones, cartilage and the major ligaments, while patella and menisci are still missing. Bones are modeled by linear elastic materials, cartilage by linear viscoelastic materials, and ligaments by one-dimensional nonlinear Cosserat rods. In order to capture the dynamical contact problems correctly, we solve the full PDEs of elasticity with strict contact inequalities. The spatio--temporal discretization follows a time layers approach (first time, then space discretization). For the time discretization of the elastic and viscoelastic parts we use a new contact-stabilized Newmark method, while for the Cosserat rods we choose an energy--momentum method. For the space discretization, we use linear finite elements for the elastic and viscoelastic parts and novel geodesic finite elements for the Cosserat rods. The coupled system is solved by a Dirichlet--Neumann method. The large algebraic systems of the bone--cartilage contact problems are solved efficiently by the truncated non-smooth Newton multigrid method.
When simulating isolated resonators, the application of transparent boundary conditions causes the approximated spectrum to be polluted with spurious solutions. Distinguishing these artificial solutions from solutions with a physical meaning is often difficult and requires a priori knowledge of the spectrum or the expected field distribution of resonant states. We present an implementation of the pole condition that distinguishes between incoming and outgoing waves by the location of the poles of their Laplace transform as transparent boundary condition. This implementation depends on one tuning parameter. We will use the sensitivity of the computed solutions to perturbations of this parameter as a means to identify spurious solutions. To obtain global statements, we will combine this technique with a convergence monitor for the boundary condition.
The mixed regularity of electronic wave functions in fractional order and weighted Sobolev spaces
(2012)
The paper continues the study of the regularity of electronic wave functions in Hilbert spaces of mixed derivatives. It is shown that the eigenfunctions of electronic Schr\"odinger operators and their
exponentially weighted counterparts possess, roughly speaking, square integrable mixed weak derivatives of fractional order $\vartheta$ for $\vartheta<3/4$. The bound $3/4$ is best possible and can neither be reached nor surpassed. Such results are important for the study
of sparse grid-like expansions of the wave functions and show that their asymptotic convergence rate measured in terms of the number of ansatz functions involved does not deteriorate with the number of electrons.
The hypergraph assignment problem (HAP) is the generalization of assignments
from directed graphs to directed hypergraphs. It serves, in particular,
as a universal tool to model several train composition rules in vehicle rotation
planning for long distance passenger railways. We prove that even for problems
with a small hyperarc size and hypergraphs with a special partitioned structure
the HAP is NP-hard and APX-hard. Further, we present an extended integer
linear programming formulation which implies, e. g., all clique inequalities.
Actin is a major structural protein of the eukaryotic cytoskeleton and enables cell motility.
Here, we present a model of the actin filament (F-actin) that incorporates the global structure
of the recently published model by Oda et al. but also conserves internal stereochemistry. A
comparison is made using molecular dynamics simulation of the model with other recent F-
actin models. A number of structural determents such as the protomer propeller angle, the
number of hydrogen bonds and the structural variation among the protomers are analyzed.
The MD comparison is found to reflect the evolution in quality of actin models over the last
six years. In addition, simulations of the model are carried out in states with both ADP or
ATP bound and local hydrogen-bonding differences characterized. The results point to the
significance of a direct interaction of Gln137 with ATP for activation of ATPase activity after
the G-to-F-actin transition.
We consider convex optimization problems with $k$th order stochastic dominance constraints for $k\ge 2$. We discuss distances of random variables that are relevant for the dominance relation and establish quantitative stability results for optimal values and solution sets in terms of a suitably selected probability metrics.Moreover, we provide conditions ensuring that the optimal value function is Hadamard directionally differentiable. Finally, we discuss some implications of the results for empirical (Monte Carlo,
sample average) approximations of dominance constrained optimization models.
Some mathematical problems related to the 2nd order optimal shape of a crystallization interface
(2012)
We consider the problem to optimize the stationary temperature distribution and the equilibrium shape of the solid-liquid interface in a two-phase system subject to a temperature gradient. The interface satisfies the minimization principle of the free energy, while the temperature is solving the heat equation with a radiation boundary conditions at the outer wall. Under the condition that the temperature gradient is uniformly negative in the direction of crystallization, the interface is expected to have a global graph representation. We reformulate this condition as a pointwise constraint on the gradient of the state, and we derive the first order optimality system for a class of objective functionals that account for the second surface derivatives, and for the surface temperature gradient.
Particle methods have become indispensible in conformation dynamics to compute transition rates in protein folding, binding processes and molecular design, to mention a few. Conformation dynamics requires at a decomposition of a molecule's position space into metastable conformations. In this paper, we show how this decomposition can be obtained via the design of either ``soft'' or ``hard'' molecular conformations. We show, that the soft approach results in a larger metastabilitiy of the decomposition and is thus more advantegous. This is illustrated by a simulation of Alanine Dipeptide.
We characterize the Smith form of skew-symmetric matrix polynomials
over an arbitrary field $\F$,
showing that all elementary divisors occur with even multiplicity.
Restricting the class of equivalence transformations to unimodular congruences,
a Smith-like skew-symmetric canonical form
for skew-symmetric matrix polynomials is also obtained.
These results are used to analyze the eigenvalue and elementary divisor structure
of matrices expressible as products of two skew-symmetric matrices,
as well as the existence of structured linearizations
for skew-symmetric matrix polynomials.
By contrast with other classes of structured matrix polynomials
(e.g., alternating or palindromic polynomials),
every regular skew-symmetric matrix polynomial
is shown to have a structured strong linearization.
While there are singular skew-symmetric polynomials of even degree
for which a structured linearization is impossible,
for each odd degree we develop a skew-symmetric companion form
that uniformly provides a structured linearization
for every regular and singular skew-symmetric polynomial
of that degree.
Finally, the results are applied to the construction of minimal
symmetric factorizations of skew-symmetric rational matrices.
Cubature methods, a powerful alternative to Monte Carlo due to Kusuoka [Adv. Math. Econ. 6, 69–83, 2004] and Lyons–Victoir [Proc. R. Soc. Lond. Ser. A 460, 169–198, 2004], involve the solution to numerous auxiliary ordinary differential equations. With focus on the Ninomiya-Victoir algorithm [Appl. Math. Fin. 15, 107–121, 2008], which corresponds to a concrete level 5 cubature method, we study some parametric diffusion models motivated from financial applications, and exhibit structural conditions under which all involved ODEs can be solved explicitly and efficiently. We then enlarge the class of models for which this technique applies, by introducing a (model-dependent) variation of the Ninomiya-Victoir method. Our method remains easy to implement; numerical examples illustrate the savings in computation time.
We consider risk-averse formulations of multistage stochastic linear programs. For these formulations, based on convex combinations of spectral risk measures, risk-averse dynamic programming equations can be written. As a result, the Stochastic Dual Dynamic Programming
(SDDP) algorithm can be used to obtain approximations of
the corresponding risk-averse recourse functions. This allows us to define a risk-averse nonanticipative feasible policy for thestochastic linear program. Formulas for the cuts that approximate the recourse functions are given.
Scalable Frames
(2012)
Tight frames can be characterized as those frames which possess optimal numerical stability properties. In this paper, we consider the question of modifying a general frame to generate a tight frame by rescaling its frame vectors; a process which can also be regarded as perfect preconditioning of a frame by a diagonal operator. A frame is called scalable, if such a diagonal operator exists. We derive various characterizations of scalable frames, thereby including the infinite-dimensional situation. Finally, we provide a geometric interpretation of scalability in terms of conical surfaces.
Primal heuristics are an important component of state-of-the-art codes for mixed integer programming. In this paper, we focus on primal heuristics that only employ computationally inexpensive procedures such as rounding and logical deductions (propagation). We give an overview of eight different approaches. To assess the impact of these primal heuristics on the ability to find feasible solutions, in particular early during search, we introduce a new performance measure, the primal integral. Computational experiments evaluate this and other measures on MIPLIB~2010 benchmark instances.
Traffic in communication networks fluctuates heavily over time. Thus, to avoid capacity bottlenecks,
operators highly overestimate the traffic volume during network planning. In this paper we consider
telecommunication network design under traffic uncertainty, adapting the robust optimization approach
of Bertsimas and Sim [21]. We present three different mathematical formulations for this problem, provide valid inequalities,
study the computational implications, and evaluate the realized robustness.
To enhance the performance of the mixed-integer programming solver we derive robust cutset inequalities generalizing their deterministic counterparts. Instead of a single cutset inequality for every
network cut, we derive multiple valid inequalities by exploiting the extra variables available in the robust formulations. We show that these inequalities define facets under certain conditions and that they
completely describe a projection of the robust cutset polyhedron if the cutset consists of a single edge.
For realistic networks and live traffic measurements we compare the formulations and report on the
speed up by the valid inequalities. We study the “price of robustness” and evaluate the approach by
analyzing the real network load. The results show that the robust optimization approach has the potential
to support network planners better than present methods.
We consider a sorting problem from railway optimization
called train classification: incoming trains are split up into their single
cars and reassembled to form new outgoing trains. Trains are subject
to delay, which may turn a prepared sorting schedule infeasible for the
disturbed situation. The classification methods applied today deal with
this issue by completely disregarding the input order of cars, which provides
robustness against any amount of disturbance but also wastes the
potential contained in the a priori knowledge about the input.
We introduce a new method that provides a feasible sorting schedule for
the expected input and allows to
flexibly insert additional sorting steps
if the schedule has become infeasible after revealing the disturbed input.
By excluding disruptions that almost never occur from our consideration,
we obtain a classification process that is quicker than the current railway
practice but still provides robustness against realistic delays. In fact, our
algorithm allows
flexibly trading off fast classification against high degrees
of robustness depending on the respective need. We further explore
this
flexibility in experiments on real-world traffic data, underlining our
algorithm improves on the methods currently applied in practice.
We consider the problem of numerical approximation for forward-backward stochastic
differential equations with drivers of quadratic growth (qgFBSDE). To illustrate the significance
of qgFBSDE, we discuss a problem of cross hedging of an insurance related financial
derivative using correlated assets. For the convergence of numerical approximation schemes for
such systems of stochastic equations, path regularity of the solution processes is instrumental.
We present a method based on the truncation of the driver, and explicitly exhibit error estimates
as functions of the truncation height. We discuss a reduction method to FBSDE with globally
Lipschitz continuous drivers, by using the Cole-Hopf exponential transformation. We finally
illustrate our numerical approximation methods by giving simulations for prices and optimal
hedges of simple insurance derivatives.
Resolving the apparent gap in complexity between
simulated and measured kinetics of biomolecules
(2012)
Molecular simulations of biomolecules often reveal a complex picture of the their kinetics,
whereas kinetic experiments typically seem to indicate considerably simpler two- or three-state
kinetics. Markov state models (MSM) provide a tool to link between simulation and experi-
ment, and to resolve this apparent contradiction.
RENS – the optimal rounding
(2012)
This article introduces RENS, the relaxation enforced neighborhood search, a large neighborhood search algorithm for mixed integer nonlinear programming (MINLP) that uses a sub-MINLP to explore the set of feasible roundings of an optimal solution x' of a linear or nonlinear relaxation. The sub-MINLP is constructed by fixing integer variables x_j with x'_j in Z and bounding the remaining integer variables to x_j in {floor(x'_j), ceil(x'_j)}. We describe two different applications of RENS: as a standalone algorithm to compute an optimal rounding of the given starting solution and as a primal heuristic inside a complete MINLP solver.
We use the former to compare different kinds of relaxations and the impact of cutting planes on the roundability of the corresponding optimal solutions. We further utilize RENS to analyze the performance of three rounding heuristics implemented in the branch-cut-and-price framework SCIP. Finally, we study the impact of RENS when it is applied as a primal heuristic inside SCIP.
All experiments were performed on three publically available test sets of mixed integer linear programs (MIPs), mixed integer quadratically constrained programs (MIQCPs), and MINLPs, using solely software which is available in source code.
It turns out that for these problem classes 60% to 70% of the instances have roundable relaxation optima and that the success rate of RENS does not depend on the percentage of fractional variables. Last but not least, RENS applied as primal heuristic complements nicely with existing root node heuristics in SCIP and improves the overall performance.
In this paper we investigate two different recoverable robust models to deal with cost uncertainties in a shortest path problem. Recoverable robustness extends the classical concept of robustness to deal with uncertainties by incorporating limited recovery actions after the
full data are revealed. Our first model focuses on the case where the recovery actions are quite restricted: after a simple path is fixed in the first stage, in the second stage, after all data are revealed, any path containing at most k new arcs may be chosen.
Thus, the parameter k can be interpreted as a mediator between
robust optimization - no changes allowed - and optimization
on the fly - an arbitrary solution can be chosen. Considering three
classical scenario sets, which model uncertainties in the cost function,
we show that this new problem is strongly NP-hard in all
these cases and is not approximable, unless P=NP.
This is in contrast to the robust shortest path problem, where, for
example, an optimal solution can be computed efficiently for interval
and Gamma-scenarios. For series-parallel graphs and interval scenarios,
we present a polynomial time algorithm for this recoverable robust
setting.
In our second model the recovery set, i.e., the set of paths selectable
in the second stage is not limited, but deviating from the previous
choice comes at extra cost. Thus, a path chosen in the first stage
produces renting costs modeled as an alpha-fraction of the scenario
cost. For an arc taken in the second stage the remaining cost needs
to be paid in addition to some extra inflation cost modeled by a beta-fraction
of the scenario cost, if the arc was not reserved beforehand. The
complexity status of this problem is similar to the robust case. Yet,
for Gamma-scenarios the problem is again strongly NP-hard,
but can be approximated.
The knapsack problem is one of the basic problems in combinatorial optimization. In real-world applications it is often part of a more complex problem. Examples are machine capacities in production planning or bandwidth restrictions in telecommunication network design. Due to unpredictable future settings or erroneous data, parameters of such a subproblem are subject to uncertainties.
In high risk situations a robust approach should be chosen to deal with these uncertainties.
Unfortunately, classical robust optimization outputs solutions with little profit by prohibiting any adaption of the solution when the actual realization of the uncertain parameters is known.
This ignores the fact that in most settings minor changes to a previously determined solution are possible. To overcome these drawbacks we allow a limited recovery of a previously fixed item set as soon as the data are known by deleting at most k items and adding up to l new items.
We consider the complexity status of this recoverable robust knapsack problem and extend the classical concept of cover inequalities to obtain stronger polyhedral descriptions. Finally, we present two extensive computational studies to investigate the influence of parameters k and l to the objective and evaluate the effectiveness of our new class of valid inequalities.
In this paper, we investigate the recoverable robust knapsack problem,
where the uncertainty of the item weights follows the approach of Bertsimas and
Sim. In contrast to the robust approach, a limited recovery action is allowed,
i.e., up to k items may be removed when the actual weights are known. This problem
is motivated by the assignment of traffic nodes to antennas in wireless network
planning. Starting from an exponential min-max optimization model, we derive an
integer linear programming formulation of quadratic size. In a preliminary computational
study, we evaluate the gain of recovery using realistic planning data.
A robust implementation of a Dupire type local volatility model is an important issue for every option trading floor. In the present note we provide new analytic insights into the asymptotic behavior of local volatility in the wings. We present a general approximation formula and specialize it to the Heston model, showing that local variance is linear in the wings. This further justifies the choice of certain local volatility parametrizations.
Learning during search allows solvers for discrete optimization problems to remember parts of the search that they have already performed and avoid revisiting redundant parts. Learning approaches pioneered by the SAT and CP communities have been successfully incorporated into the SCIP constraint integer programming platform. In this paper we show that performing a heuristic constraint programming search during root node processing of a binary program can rapidly learn useful nogoods, bound changes, primal solutions, and branching statistics that improve the remaining IP search.
Rapid Branching
(2012)
We propose rapid branching (RB) as a general branch-and-bound heuristic for solving large scale optimization problems in traffic and transport. The key idea is to combine a special branching rule and a greedy node selection strategy in order to produce solutions of controlled quality rapidly and efficiently. We report on three successful applications of the method for integrated vehicle and crew scheduling, railway track allocation, and railway vehicle rotation planning.
The track allocation problem, also known as train routing problem or train timetabling problem, is to find a conflict-free set of train routes of maximum value in a railway network. Although it can be modeled as a standard path packing problem, instances of sizes relevant for real-world railway applications could not be solved up to now. We propose a rapid branching column generation approach that integrates the solution of the LP relaxation of a path coupling formulation of the problem with a special rounding heuristic. The approach is based on and exploits special properties of the bundle method for the approximate solution of convex piecewise linear functions. Computational results for difficult instances of the benchmark library TTPLIB are reported.
Today the railway timetabling process and the track allocation is one of the most challenging problems to solve by a railway company. Especially due to the deregulation of the transport market in the recent years several suppliers of railway traffic have entered the market in Europe. This leads to more potential conflicts between trains caused by an increasing demand of train paths. Planning and operating railway transportation systems is extremely hard due to the combinatorial complexity of the underlying discrete optimization problems, the technical intricacies, and the immense size of the problem instances. In order to make best use of the infrastructure and to ensure economic operation, efficient planning of the railway operation is indispensable. Mathematical optimization models and algorithms can help to automatize and tackle these challenges. Our contribution in this paper is to present a renewed planning process due to the liberalization in Europe and an associated concept for track allocation, that consists of three important parts, simulation, aggregation, and optimization. Furthermore, we present results of our general framework for real world data.
We consider the solution of a system of stochastic generalized equations (SGE) where the underlying functions are mathematical expectation of random set-valued mappings. SGE has many applications such as characterizing optimality conditions of a nonsmooth stochastic optimization problem and a stochastic equilibrium problem. We derive quantitative continuity of expected value of the set-valued mapping with respect to the variation of the underlying
probability measure in a metric space. This leads to the subsequent qualitative and quantitative stability analysis of solution set mappings of the SGE. Under some metric regularity conditions, we derive Aubin's property of the solution set mapping with respect to the change of probability measure. The established results are
applied to stability analysis of stationary points of classical one stage and two stage stochastic minimization problems, two stage stochastic mathematical programs with equilibrium constraints and stochastic programs with second order dominance constraints.
Markov (state) models (MSMs) have attracted a lot of interest recently as they (1) can probe
long-term molecular kinetics based on short-time simulations, (2) offer a way to analyze great
amounts of simulation data with relatively little subjectivity of the analyst, (3) provide insight into
microscopic quantities such as the ensemble of transition pathways, and (4) allow simulation data
to be reconciled with measurement data in a rigorous and explicit way. Here we sketch our current
perspective of Markov models and explain in short their theoretical basis and assumptions. We
describe transition path theory which allows the entire ensemble of protein folding pathways to be
investigated and that combines naturally with Markov models. Experimental observations can be
naturally linked to Markov models with the dynamical fingerprint theory, by which experimentally
observable timescales can be equipped with an understanding of the structural rearrangement
processes that take place at these timescales. The concepts of this paper are illustrated by a
simple kinetic model of protein folding.
Discrete-state Markov (or master equation) models provide a useful simplified representation for
characterizing the long-time statistical evolution of biomolecules in a manner that allows direct
comparison with experiments as well as the elucidation of mechanistic pathways for an inherently
stochastic process. A vital part of meaningful comparison with experiment is the characterization of
the statistical uncertainty in the predicted experimental measurement, which may take the form of
an equilibrium measurement of some spectroscopic signal, the time-evolution of this signal following
a perturbation, or the observation of some statistic (such as the correlation function) of the equilib-
rium dynamics of a single molecule. Without meaningful error bars (which arise due to the finite
quantity of data used to construct the model), there is no way to determine whether the deviations
between model and experiment are statistically meaningful. Previous work has demonstrated that
a Bayesian method that enforces microscopic reversibility can be used to characterize the correlated
uncertainties in state-to-state transition probabilities (and functions thereof) for a model inferred from
molecular simulation data. Here, we extend this approach to include the uncertainty in observables
that are functions of molecular conformation (such as surrogate spectroscopic signals) characteriz-
ing each state, permitting the full statistical uncertainty in computed spectroscopic experiments to be
assessed. We test the approach in a simple model system to demonstrate that the computed uncer-
tainties provide a useful indictor of statistical variation, and then apply it to the computation of the
fluorescence autocorrelation function measured for a dye-labeled peptide previously studied by both
experiment and simulation.
Large-scale stochastic models are relevant in many different fields such as com- putational biology, finance, social sciences, communication and traffic networks. In order to both efficiently simulate and analyze such models and to understand the essential properties of the sys- tem, it is desirable to have model reduction techniques that much reduce the dimensionality of the model while at the same time preserving the system’s essential dynamical properties. In this paper, a general model reduction technique for the class of discrete space and time Hidden Markov Models is presented, thereby also including the more special class discrete Markov Chains. The method is illustrated on some model applications.
Primal-dual linear Monte Carlo algorithm for multiple stopping - An application to flexible caps
(2012)
In this paper we consider the valuation of Bermudan callable derivatives with
multiple exercise rights. We present in this context a new primal-dual linear
Monte Carlo algorithm that allows for ecient simulation of lower and upper price
bounds without using nested simulations (hence the terminology). The algorithm
is essentially an extension of a primal{dual Monte Carlo algorithm for standard
Bermudan options proposed in Schoenmakers et al. (2011), to the case of multiple
exercise rights. In particular, the algorithm constructs upwardly a system of dual
martingales to be plugged into the dual representation of Schoenmakers (2010).
At each level the respective martingale is constructed via a backward regression
procedure starting at the last exercise date. The thus constructed martingales are
nally used to compute an upper price bound. At the same time, the algorithm
also provides approximate continuation functions which may be used to construct
a price lower bound. The algorithm is applied to the pricing of
exible caps
in a Hull and White (1990) model setup. The simple model choice allows for
comparison of the computed price bounds with the exact price which is obtained
by means of a trinomial tree implementation. As a result, we obtain tight price
bounds for the considered application. Moreover, the algorithm is generically
designed for multi-dimensional problems and is tractable to implement.
We introduce an algorithm for
diffusion weighted magnetic resonance imaging data enhancement based on structural adaptive smoothing in both space and diffusion direction.
The method, called POAS, does not refer to a specific model for the data, like the diffusion tensor or higher order models.
It works by embedding the measurement space into a space with defined metric and group operations, in this case the Lie group of three-dimensional Euclidean motion SE(3).
Subsequently, pairwise comparisons of the values of the diffusion
weighted signal are used for adaptation.
The position-orientation adaptive smoothing preserves the edges of the observed fine and anisotropic structures.
The POAS-algorithm is designed to reduce noise directly in the diffusion weighted images and consequently also to reduce bias and
variability of quantities derived from the data for specific models.
We evaluate the algorithm on simulated and experimental data and demonstrate that it can be used to reduce the number of applied diffusion gradients and
hence acquisition time while achieving similar quality of data, or to improve the quality of data acquired in a clinically feasible scan time setting.
Persistence of rogue waves in extended nonlinear Schrödinger equations: Integrable Sasa-Satsuma case
(2012)
We present the lowest order rogue wave solution of the Sasa-Satsuma equation (SSE) which is one of the integrable extensions of the nonlinear Schrödinger equation (NLSE). In contrast to the Peregrine solution of the NLSE, it is significantly more involved and contains polynomials of fourth order rather than second order in the corresponding expressions. The correct limiting case of Peregrine solution appears when the extension parameter of the SSE is reduced to zero.
This paper is concerned with a PDE-constrained optimization problem of induction heating, where the state equations consist of 3D time--dependent heat equations coupled with 3D time--harmonic eddy current equations. The control parameters are given by finite real numbers representing applied alternating voltages which enter the eddy current equations via impressed current. The optimization problem is to find optimal voltages so that, under certain constraints on the voltages and the temperature, a desired temperature can be optimally achieved. As there are finitely many control parameters but the state constraint has to be satisfied in an infinite number of points, the problem belongs to a class of semi--infinite programming problems. We present a rigorous analysis of the optimization problem and a numerical strategy based on our theoretical result.
We consider backward stochastic differential equations with drivers of quadratic growth (qgBSDE). We prove several statements concerning path regularity and stochastic smooth-
ness of the solution processes of the qgBSDE, in particular we prove an extension of Zhang's path regularity theorem to the quadratic growth setting. We give explicit convergence rates for the difference between the solution of a qgBSDE and its truncation, filling an important gap in numerics for qgBSDE. We give an alternative proof of second order Malliavin differentiability for BSDE with drivers that are Lipschitz continuous (and differentiable), and
then derive the same result for qgBSDE.
In this paper we formulate a boundary layer approximation
for an Allen--Cahn-type equation involving a small parameter $\eps$. Here, $\eps$ is related to the thickness of the boundary layer and we are interested in the limit when $\eps$ tends to $0$ in order to derive nontrivial boundary conditions. The evolution of the system is written as an energy balance formulation of the L^2-gradient flow with the corresponding Allen--Cahn energy functional. By transforming the boundary layer to a fixed domain we show the convergence of the solutions to a solution of a limit system. This is done by using concepts related to Gamma- and Mosco convergence. By considering different scalings in the boundary layer we obtain different boundary conditions.
Mixed integer programming (MIP) has become one of the most important techniques in Operations Research and Discrete Optimization. SCIP (Solving Constraint Integer Programs) is currently one of the fastest non-commercial MIP solvers. It is based on the branch-and-bound procedure in which the problem is recursively split into smaller subproblems, thereby creating a so-called branching tree. We present ParaSCIP, an extension of SCIP, which realizes a parallelization on a distributed memory computing environment. ParaSCIP uses SCIP solvers as independently running processes to solve subproblems (nodes of the branching tree) locally. This makes the parallelization development independent of the SCIP development. Thus, ParaSCIP directly profits from any algorithmic progress in future versions of SCIP. Using a first implementation of ParaSCIP, we were able to solve two previously unsolved instances from MIPLIB2003, a standard test set library for MIP solvers. For these computations, we used up to 2048 cores of the HLRN~II supercomputer.
The paper examines the applicability of mathematical programming methods to the simultaneous optimization of the structure and the operational parameters of a combined-cycle-based cogeneration plant. The optimization problem is formulated as a nonconvex mixed-integer nonlinear problem (MINLP) and solved by the MINLP solver LaGO. The algorithm generates a convex relaxation of the MINLP and applies a Branch and Cut algorithm to the relaxation. Numerical results for different demands for electric power and process steam are discussed and a sensitivity analysis is performed.
Im Zuge der Übernahme von 6 Linien der Havelbus Verkehrsgesellschaft mbH durch die ViP Verkehr in Potsdam GmbH ergab sich 2009 die Notwendigkeit der Entwicklung eines neuen Linien- und Taktplans für das Jahr 2010. Das Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB) entwickelt in einem Projekt des DFG-Forschungszentrums Matheon ein Verfahren zur mathematischen Linienoptimierung. Dieses Tool wurde bei der Optimierung des ViP Linienplans 2010 in einer projektbegleitenden Studie eingesetzt, um Alternativen bei verschiedenen Planungs- und Zielvorgaben auszuloten. In dem Artikel wird eine Auswertung der Ergebnisse mit dem Verkehrsanalysesystem Visum der PTV AG beschrieben. Die Auswertungen bestätigen, dass mit Hilfe von mathematischer Optimierung eine weitere Verkürzung der Reisezeit um 1%, eine als um 6% verkürzt empfundene Reisezeit, 10% weniger Fahrzeit im Fahrzeug und eine gleichzeitige Kostenreduktion um 5% möglich sind
We discuss shape optimization problems for cylindrical tubes that are loaded by time-dependent applied force. This is a problem of shape optimization that leads to optimal control in linear elasticity theory. We determine the optimal thickness of a cylindrical tube minimizing the deformation of the tube under the influence of the external force. The main difficulty is that the state equation is a hyperbolic partial differential equation of 4th order. First order necessary conditions for the optimal solution are derived. Based on them, a numerical method is set up and numerical examples are presented.
Optimal Thickness of a Cylindrical Shell -- An Optimal Control Problem in Linear Elasticity Theory
(2012)
In this paper we discuss optimization problems for cylindrical tubes which are loaded by an applied force. This is a problem of optimal control in linear elasticity theory (shape optimization). We are looking for an optimal thickness minimizing the deflection (deformation) of the tube under the influence of an external force.
From basic equations of mechanics, we derive the equation of deformation. We apply the displacement approach from shell theory and make use of the hypotheses of
Mindlin and Reissner. A corresponding optimal control problem is formulated and first order necessary conditions for the optimal solution (optimal thickness) are derived.
We present numerical examples which were solved by the finite element method.
Optimal Identification of Semi-Rigid Domains in Macromolecules from Molecular Dynamics Simulation
(2012)
Biological function relies on the fact that biomolecules can switch between different conformations and aggregation states.
Such transitions involve a rearrangement of parts of the biomolecules involved that act as dynamic domains. The reliable
identification of such domains is thus a key problem in biophysics. In this work we present a method to identify semi-rigid
domains based on dynamical data that can be obtained from molecular dynamics simulations or experiments. To this end
the average inter-atomic distance-deviations are computed. The resulting matrix is then clustered by a constrained
quadratic optimization problem. The reliability and performance of the method are demonstrated for two artificial peptides.
Furthermore we correlate the mechanical properties with biological malfunction in three variants of amyloidogenic
transthyretin protein, where the method reveals that a pathological mutation destabilizes the natural dimer structure of the
protein. Finally the method is used to identify functional domains of the GroEL-GroES chaperone, thus illustrating the
efficiency of the method for large biomolecular machines.
Optimal dual martingales, their analysis and application to new algorithms for Bermudan products
(2012)
In this paper we introduce and study the concept of optimal and surely
optimal dual martingales in the context of dual valuation of Bermudan
options, and outline the development of new algorithms in this context.
We provide a characterization theorem, a theorem which gives conditions
for a martingale to be surely optimal, and a stability theorem concerning martingales which are near to be surely optimal in a sense. Guided
by these results we develop a framework of backward algorithms for constructing such a martingale. In turn this martingale may then be utilized
for computing an upper bound of the Bermudan product. The methodology is pure dual in the sense that it doesn't require certain (input)
approximations to the Snell envelope.
In an Ito-Levy environment we outline a particular regression based
backward algorithm which allows for computing dual upper bounds with-
out nested Monte Carlo simulation. Moreover, as a by-product this algorithm also provides approximations to the continuation values of the
product, which in turn determine a stopping policy. Hence, we may obtain lower bounds at the same time.
In a first numerical study we demonstrate a backward dual regression algorithm in a Wiener environment that is easy to implement and
is regarding accuracy comparable with the method of Belomestny et. al.
(2009).
Optimal dual martingales, their analysis and application to new algorithms for Bermudan products
(2012)
In this paper we introduce and study the concept of optimal and surely
optimal dual martingales in the context of dual valuation of Bermudan
options, and outline the development of new algorithms in this context.
We provide a characterization theorem, a theorem which gives conditions
for a martingale to be surely optimal, and a stability theorem concerning martingales which are near to be surely optimal in a sense. Guided
by these results we develop a framework of backward algorithms for constructing such a martingale. In turn this martingale may then be utilized
for computing an upper bound of the Bermudan product. The methodology is pure dual in the sense that it doesn’t require certain (input)
approximations to the Snell envelope.
In an Ito-Levy environment we outline a particular regression based
backward algorithm which allows for computing dual upper bounds without nested Monte Carlo simulation. Moreover, as a by-product this algorithm also provides approximations to the continuation values of the
product, which in turn determine a stopping policy. Hence, we may obtain lower bounds at the same time.
In a first numerical study we demonstrate a backward dual regression algorithm in a Wiener environment that is easy to implement and
is regarding accuracy comparable with the method of Belomestny et. al.
(2009).
In this paper, we study the influence of technology, traffic properties and price trends on optimized
design of a reference IP-over-WDM network with rich underlying fiber topology. In each network node,
we investigate the optimal degree of traffic switching in an optical (lambda) domain versus an electrical
(packet) domain, also known as measure of \emph{node transparency}. This measure is studied in connection to changes in
traffic volume,
demand affinity, optical circuit speeds and equipment cost. By applying variable design constraints,
we assess the relative roles of the two distinct equipment groups, IP routers and optical
cross-connects, with respect to resulting changes in cost-sensitive network architectures
This paper is devoted to an optimal control problem of Maxwell's equations in the presence of pointwise state constraints. The control is given by a divergence--free three--dimensional vector function representing an applied current density. To cope with the divergence--free constraint on the control, we consider a vector potential ansatz. Due to the lack of regularity of the control--to--state mapping, existence of Lagrange multipliers cannot be guaranteed. We regularize the optimal control problem by penalizing the pointwise state constraints. Optimality conditions for the regularized problem can be derived straightforwardly. It also turns out that the solution of the regularized problem enjoys higher regularity which then allows us to establish its convergence towards the solution of the unregularized problem. The second part of the paper focuses on the numerical analysis of the regularized optimal control problem. Here the state and the control are discretized by N\'ed\'elec's curl--conforming edge elements. Employing the higher regularity property of the optimal control, we establish an a priori error estimate for the discretization error in the $\boldsymbol{H}(\bold{curl})$--norm. The paper ends by numerical results including a numerical verification of our theoretical results.
An optimal control problem arising in the context of 3D electromagnetic induction heating is investigated. The state equation is given by a quasilinear stationary heat equation coupled with a semilinear time-harmonic eddy current equation. The temperature-dependent electrical conductivity and the presence of pointwise inequality state-constraints represent the main challenge of the paper. In the first part of the paper, the existence and regularity of the state are addressed. The second part of the paper deals with the analysis of the corresponding linearized equation. Some sufficient conditions are presented which guarantee the solvability of the linearized system. The final part of the paper is concerned with the optimal control. The aim of the optimization is to find the optimal voltage such that a desired temperature can be achieved optimally. The corresponding first-order necessary optimality condition is presented.
In a strong constant electric field, a dielectric particle immersed in a weakly conducting fluid exhibits spontaneous rotations. This phenomenon is known under the name of the Quincke effect. In the original setup the particle was suspended on a silk thread and performed torsional oscillations of remarkably high amplitude. We derive the governing equations for this experiment, and ascertain
that onset of oscillations from the quiescent state corresponds to the supercritical Hopf bifurcation.
For the case of a soft thread, we characterize the regime of large-scale torsional relaxation oscillations:
explicit estimates are derived for their period and amplitude, effects of bifurcation delay are described. In a stronger electric field, these relaxation oscillations yield to small-scale erratic rotations of the pendulum.
We derive a-priori estimates on the length of the primal-dual path that results from a Moreau-Yosida approximation of the feasible set for state constrained optimal control problems. These bounds depend on the regularity of the state and the dimension of the problem. Comparison with numerical results indicates that these bounds are sharp and are attained for the case of a single active point.
We provide a computational study of the performance of a state-of-the-art solver for nonconvex mixed-integer quadratically constrained programs (MIQCPs). Since successful general-purpose solvers for large problem classes necessarily comprise a variety of algorithmic techniques, we focus especially on the impact of the individual solver components. The solver SCIP used for the experiments implements a branch-and-cut algorithm based on linear outer approximation to solve MIQCPs to global optimality. Our analysis is based on a set of 86 publicly available test instances.
Some optimal control problems for linear and nonlinear ordinary differential equations related to the optimal switching between
different magnetic fields are considered. The main aim is to move an electrical initial current by a controllable
voltage in shortest time to a desired terminal current and to hold it afterwards. Necessary optimality conditions are derived by
Pontryagin's principle and a Lagrange technique. In the case of a linear system, the principal structure of time-optimal controls is
discussed. The associated optimality systems are solved by a one-shot strategy
using a multigrid software package. Various numerical examples are discussed.
This paper deals with the computation of regular coderivatives of
solution maps associated with a frequently arising class of generalized equations.
The constraint sets are given by (not necessarily convex) inequalities,
and we do not assume linear independence of gradients to active constraints.
The achieved results enable us to state several versions of sharp necessary optimality
conditions in optimization problems with equilibria governed by such
generalized equations. The advantages are illustrated by means of examples.
Recent research has shown that
in some practically relevant situations like multi-physics flows[11]
divergence-free mixed finite elements may have a significantly
smaller discretization error than standard non-divergence-free
mixed finite elements. In order to judge the overall performance of
divergence-free mixed finite elements, we
investigate linear solvers for the saddle point linear systems arising in $((P_k)^d,P_{k-1}^{disc})$ Scott-Vogelius finite element implementations of the incompressible Navier-Stokes equations. We investigate both direct and iterative solver methods.
Due to discontinuous pressure elements in the case of Scott-Vogelius elements, considerably more solver strategies seem to deliver promising results than in the case of standard mixed finite elements like
Taylor-Hood elements. For direct methods, we extend recent preliminary work using sparse banded solvers on the penalty method formulation to finer meshes, and discuss extensions. For iterative methods, we test augmented Lagrangian and H-LU preconditioners with GMRES, on both full and statically condensed systems.
Several numerical experiments are provided that show these classes of solvers are well suited for use with Scott-Vogelius elements, and could deliver an interesting overall performance in several applications.
Genome-scale metabolic networks are useful tools for achieving a system-level understanding of metabolism. However, due to their large size, analysis of such networks may be difficult and algorithms can be very slow. Therefore, some authors have suggested to analyze subsystems instead of the original genome-scale models.
Flux coupling analysis (FCA) is a well-known method for detecting functionally related reactions in metabolic networks.
In this paper, we study how flux coupling relations may change if we analyze a subsystem instead of the original network. We show mathematically that a pair of fully, partially or directionally coupled reactions may be detected as uncoupled in certain subsystems. Interestingly, this behavior is the opposite of the flux coupling changes that may occur due to missing reactions, or equivalently, deletion of reactions.
Computational experiments suggest that the analysis of plastid (but not mitochondrial) subsystems may significantly influence the results of FCA. Therefore, the results of FCA for subsystems, especially plastid subsystems, should be interpreted with care.
Deformable surface models are often represented as triangular meshes in image segmentation applications. For a fast and easily regularized deformation onto the target object boundary, the vertices of the mesh are commonly moved along line segments (typically surface normals). However, in case of high mesh curvature, these lines may intersect with the target boundary at “non-corresponding” positions, or may not intersect at all. Consequently, certain deformations cannot be achieved. We propose omnidirectional displacements for deformable surfaces (ODDS) to overcome this limitation. ODDS allow each vertex to move not only along a line segment but within a surrounding sphere, and achieve globally optimal deformations subject to local regularization con-
straints. However, allowing a ball-shaped instead of a linear range of motion per vertex significantly increases runtime and memory. To alleviate this drawback, we propose a hybrid approach, fastODDS, with improved runtime and reduced memory requirements. Furthermore, fastODDS can also cope with simultaneous segmentation of multiple objects. We show the theoretical benefits of ODDS with experiments on synthetic data, and evaluate ODDS and fastODDS quantitatively on clinical image data of the mandible and the hip bones. There, we assess both the global segmentation accuracy as well as local accuracy in high curvature regions, such as the tip-shaped mandibular coronoid processes and the ridge-shaped acetabular rims of
the hip bones.
We present a unified computational framework for matching 3d geometric objects (points, lines, surfaces, volumes) of highly varying shape. Our approach is based on the Large Deformation Diffeomorphic Metric Mapping (LDDMM) method acting on $m$-currents. After stating an optimization algorithm in the function space of admissible morph generating velocity fields, two innovative aspects in this framework are presented: First, we spatially discretize the velocity field with conforming adaptive finite elements and discuss advantages of this new approach. Secondly, we directly compute the temporal evolution of discrete $m$-current attributes. Several numerical experiments demonstrate the effectiveness of this approach.
A capillary surface in a negative gravitational field describes the shape of the surface of a hanging drop in a capillary tube with wetting material on the bottom. Mathematical modeling leads to the volume- and obstacle-constrained minimization of a nonconvex nonlinear energy functional of mean curvature type which is unbounded from below. In 1984 Huisken proved the existence and regularity of local minimizers of this energy under the condition on gravitation being sufficiently weak. We prove convergence of a first order finite element approximation of these minimizers. Numerical results demonstrating the theoretic convergence order are given.
We introduce nonsmooth Schur-Newton methods for the solution of the nonlinear discrete saddle-point problems arising from discretized vector-valued Cahn-Hilliard equations with logarithmic and obstacle potentials. The discrete problems are obtained by semi-implicit discretization in time and a first order finite element discretization in space. We incorporate the linear constraints that enforce solutions to stay on the Gibbs simplex using Lagrangian multipliers and prove existence of these multipliers under the assumption of a non-trivial initial condition for the order parameters.
The article investigates the relation between global solutions of hyperbolic balance laws and viscous balance laws on the circle. It is thematically located at the crossroads of hyperbolic and parabolic partial differential equations with one-dimensional space variable and periodic boundary conditions. The two equations are given by:
u_t+f(u)_x=g(u)
and
u_t+f(u)_x=e u_{xx}+g(u).
The main result of the paper corrects a result on the persistence of heteroclinic connections by Fan and Hale from 1995 when viscosity vanishes: The "Connection Lemma" states that a connection can only persist if the zero number of the source state is a multiple of the zero number of the target state. The "Cascading Theorem" then yields convergence of heteroclinic connections to a sequence of heteroclinic connections and stationary solutions in case of non-persistence.
In addition a full description of the connection problem of rotating waves on the parabolic attractor is given.
In this article we propose a novel approach to reduce the computational complexity
of the dual method for pricing American options. We consider a sequence of
martingales that converges to a given target martingale and decompose the original
dual representation into a sum of representations that correspond to dierent levels
of approximation to the target martingale. By next replacing in each representation
true conditional expectations with their Monte Carlo estimates, we arrive at what
one may call a multilevel dual Monte Carlo algorithm. The analysis of this algorithm
reveals that the computational complexity of getting the corresponding target upper
bound, due to the target martingale, can be signicantly reduced. In particular, it
turns out that using our new approach, we may construct a multilevel version of the
well-known nested Monte Carlo algorithm of Andersen and Broadie (2004) that is,
regarding complexity, virtually equivalent to a non-nested algorithm. The performance
of this multilevel algorithm is illustrated by a numerical example.
The authors propose a recycling MINRES scheme for a solution of subsequent self-adjoint linear systems as appearing, for example, in the Newton process for solving nonlinear equations. Ritz vectors are automatically extracted from one MINRES run and then used for self-adjoint deflation in the next. The method is designed to work with a preconditioner and arbitrary inner products. Numerical experiments with nonlinear Schrödinger equations indicate a substantial decrease in computation time when recycling is used.
We investigate different dynamical regimes of neuronal network in the CA3 area of the hippocampus.
The proposed neuronal circuit includes two fast- and two slowly-spiking cells which are interconnected by means of dynamical synapses. On the individual level, each neuron is modeled by FitzHugh-Nagumo equations. Three basic rhythmic patterns are observed: gamma-rhythm in which the fast neurons are uniformly spiking, theta-rhythm in which the individual spikes are separated by quiet epochs, and theta/gamma rhythm with repeated patches of spikes. We analyze the influence of asymmetry of synaptic strengths on the synchronization in the network and demonstrate that
strong asymmetry reduces the variety of available dynamical states. The model network exhibits multistability; this results in occurrence of hysteresis in dependence on the conductances of individual connections. We show that switching between different rhythmic patterns in the network
depends on the degree of synchronization between the slow cells.
In recent years, substantial progress in shape analysis has been achieved through methods that use the spectra and eigenfunctions of discrete Laplace operators. In this work, we study spectra and eigenfunctions of discrete differential operators that can serve as an alternative to discrete Laplacians for applications in shape analysis. We construct such operators as the Hessians of surface energies or deformation energies. In particular, we design a quadratic energy such that, on the one hand, its Hessian equals the Laplace operator if the surface is a part of the Euclidean plane, and, on the other hand, the Hessian eigenfunctions are sensitive to the extrinsic curvature (e.g. sharp bends) on curved
surfaces. Furthermore, we consider eigenvibrations induced by deformation energies, and we derive a closed form representation for the Hessian (at the rest state of the energy) for a general class of deformation energies. Based on these spectra and eigenmodes, we derive two shape signatures. One that measures the similarity of points on a surface, and another that can be used to identify features of surfaces.
MIPLIB 2010
(2012)
This paper reports on the fifth version of the Mixed Integer Programming Library. The MIPLIB 2010 is the first MIPLIB release that has been assembled by a large group from academia and from industry, all of whom work in integer programming. There was mutual consent that the concept of the library had to be expanded in order to fulfill the needs of the community. The new version comprises 361 instances sorted into several groups. This includes the main benchmark test set of 87 instances, which are all solvable by today's codes, and also the challenge test set with 164 instances, many of which are currently unsolved. For the first time, we include scripts to run automated tests in a predefined way. Further, there is a solution checker to test the accuracy of provided solutions using exact arithmetic.
Vehicle rotation planning is a fundamental problem in rail transport. It decides how the railcars, locomotives, and carriages are operated in order to implement the trips of the timetable. One important planning requirement is operational regularity, i.e., using the rolling stock in the same way on every day of operation. We propose to take regularity into account by modeling the vehicle rotation planning problem as a minimum cost hyperassignment problem (HAP). Hyperassignments are generalizations of assignments from directed graphs to directed hypergraphs. Finding a minimum cost hyperassignment is NP-hard. Most instances arising from regular vehicle rotation planning, however, can be solved well in practice. We show that, in particular, clique inequalities strengthen the canonical LP relaxation substantially.
We study a nonlinear operator defined via minimal supersolutions of backward stochastic differential equations with generators that are monotone in y, convex in z, jointly lower semicontinuous, and bounded below by an affine function of the control variable. We show existence, uniqueness, monotone convergence, Fatou’s Lemma and lower semicontinuity of this functional. We provide a comparison principle for the underlying minimal supersolutions of BSDEs, which we illustrate by maximizing expected exponential utility.
We study minimal supersolutions of backward stochastic differential equations. We show the existence and uniqueness of the minimal supersolution, if the generator is jointly lower semicontinuous, bounded from below by an affine function of the control variable, and satisfies a specific normalization property. Semimartingale convergence is used to establish the main result.
Protein-ligand interactions are essential for nearly all biological processes, and yet the bio-
physical mechanism that enables potential binding partners to associate before specific binding
occurs remains poorly understood. Fundamental questions include which factors influence the
formation of protein-ligand encounter complexes, and whether designated association path-
ways exist. In this article we introduce a computational approach to systematically analyze
the complete ensemble of association pathways and to thus investigate these questions. This
approach is employed here to study the binding of a phosphate ion to the Escherichia coli
Phosphate Binding Protein. Various mutants of the protein are considered and their effects
on binding free energy profiles, association rates and association pathway distributions are
quantified. The results reveal the existence of two anion attractors, i.e. regions that initially
attract negatively charged particles and allow them to be efficiently screened for phosphate
which is specifically bound subsequently. Point mutations that affect the charge on these
attractors modulate their attraction strength and speed up association to a factor of 10 of
the diffusion limit and thus change the association pathways of the phosphate ligand. It is
demonstrated that a phosphate that pre-binds to such an attractor neutralizes its attraction
effect to the environment, making the simultaneous association of a second phosphate ion
unlikely. Our study suggests ways how structural properties can be used to tune molecular
association kinetics so as to optimize the efficiency of binding, and highlights the importance
of kinetic properties.
Flows over time generalize classical ``static'' network flows by introducing a temporal dimension. They can thus be used to model non-instantaneous travel times for flow and variation of flow values over time, both of which are crucial characteristics in many real-world routing problems. There exist two different models of flows over time with respect to flow conservation: one where flow might be stored temporarily at intermediate nodes and a stricter model where flow entering an intermediate node must instantaneously progress to the next arc. While the first model is in general easier to handle, the second model is often more realistic since in applications like, e.\,g., road traffic, storage of flow at intermediate nodes is undesired or even prohibited. The main contribution of this paper is a fully polynomial time approximation scheme (FPTAS) for (min-cost) multi-commodity flows over time without intermediate storage. This improves upon the best previously known $(2+\varepsilon)$-approximation algorithm presented 10 years ago by Fleischer and Skutella (IPCO~2002).
In this paper, we present a Gaussian Markov random field (GMRF) model for the transition
matrices (TMs) of Markov chains (MCs) by assuming the existence of a neighborhood relationship
between states, and develop the maximum a posteriori (MAP) estimators under different obser-
vation conditions. Unlike earlier work on TM estimation, our method can make full use of the
similarity between different states to improve the estimated accuracy, and the estimator can be
performed very efficiently by solving a convex programming problem. In addition, we discuss the
parameter choice of the proposed model, and introduce a Monte Carlo cross validation (MCCV)
method. The numerical simulations of a diffusion process are employed to show the effectiveness
of the proposed models and algorithms.
Mathematical modeling of Czochralski type growth processes for semiconductor bulk single crystals
(2012)
This paper deals with the mathematical modeling and simulation of
crystal growth processes by the so-called Czochralski method and related methods,
which are important industrial processes
to grow large
bulk single crystals of semiconductor materials such as, e.g., gallium arsenide
(GaAs) or silicon (Si) from the melt.
In particular, we investigate a recently developed
technology in which traveling magnetic fields are applied in order to
control
the behavior of the turbulent melt flow. Since numerous different physical effects
like electromagnetic fields, turbulent melt flows, high temperatures, heat transfer via
radiation, etc., play an important role in the process, the corresponding mathematical
model leads to an extremely difficult system of initial-boundary value problems for
nonlinearly coupled partial differential equations. In this paper, we describe a mathematical
model that is under use for the simulation of real-life growth scenarios, and we give an overview
of mathematical results and numerical simulations that have been obtained for it in recent years.
Markov State Models (MSMs) have become the tool of choice to analyze large amounts of molec-
ular dynamics data by approximating them as a Markov jump process between suitably predefined
states. Here we investigate ”Core Set MSMs”, a new type of MSMs that builds on metastable core
sets acting as milestones for tracing the rare event kinetics. We present a thorough analysis of Core
Set MSMs based on the existing milestoning framework, Bayesian estimation methods and Transi-
tion Path Theory (TPT). As a result, Core Set MSMs can now be used to extract phenomenological
rate constants between the metastable sets of the system and to approximate the evolution of certain
key observables. The performance of Core Set MSMs in comparison to standard MSMs is analyzed
and illustrated on a model potential and the torsion angle dynamics of Alanine dipeptide.
Markov state models of molecular kinetics (MSMs), in which the long-time statistical dynamics
of a molecule is approximated by a Markov chain on a discrete partition of configuration space, have
seen widespread use in recent years. This approach has many appealing characteristics compared
to straightforward molecular dynamics simulation and analysis, including the potential to mitigate
the sampling problem by extracting long-time kinetic information from short trajectories and the
ability to straightforwardly calculate expectation values and statistical uncertainties of various
stationary and dynamical molecular observables. In this article, we summarize the current state of
the art in generation and validation of MSMs and give some important new results. We describe
an upper bound for the approximation error made by modeling molecular dynamics with an MSM
and we show that this error can be made arbitrarily small with surprisingly little effort. In contrast
to previous practice, it becomes clear that the best MSM is not obtained by the most metastable
discretization, but the MSM can be much improved if non-metastable states are introduced near
the transition states. Moreover, we show that it is not necessary to resolve all slow processes
by the state space partitioning, but individual dynamical processes of interest can be resolved
separately. We also present an efficient estimator for reversible transition matrices and a robust
test to validate that an MSM reproduces the kinetics of the molecular dynamics data.
Dynamical fingerprints of macromolecules obtained from experiments often seem to indicate two- or
three state kinetics while simulations typically reveal a more complex picture. Markov state models of
molecular conformational dynamics can be used to predict these dynamical fingerprints and to reconcile
experiment with simulation. This is illustrated on two model systems: a one-dimensional energy surface
and a four-state model of a protein folding equilibrium. We show that (i) there might be no process
which corresponds to our notion of folding, (ii) often the experiment will be insensitive to some of the
processes present in the system, (iii) with a suitable combination the observable and initial conditions in
a relaxation experiment one can selectively measure specific processes. Furthermore, our method can be
used to design experiments such that specific processes appear with large amplitudes. We demonstrate
that for a fluorescence quenching experiment of the MR121-G9-W peptide.
Density expansions for hypoelliptic diffusions (X1^,...,X^d) are revisited. In particular, we are interested in density expansions of the projection (X^1_T,...,X^l_T) at time $T>0$, with $l \le d$. Global conditions are found which replace the well-known ”not-in-cutlocus” condition known from heat-kernel asymptotics; cf. G. Ben Arous (88). Our small noise expansion allows for a ”second order” exponential factor. Applications include tail and implied volatility asymptotics in some correlated stochastic volatility models; in particular, we solve a problem left open by A. Gulisashvili and E.M. Stein (2009).
We consider a basic subproblem which arises in line planning,
and is of particular importance in the context of a high system
load or robustness: How much can be routed maximally along all possible
lines? The essence of this problem is the Path Constrained Network
Flow (PCN) problem. We explore the complexity of this problem and
its dual. In particular we show for the primal that it is as hard to
approximate as MAX CLIQUE and for the dual that it is as hard to
approximate as SET COVER. We also prove that the PCN problem is
hard for special graph classes, interesting both from a complexity and
from a practical perspective. Finally, we present a special graph class
for which there is a polynomial-time algorithm.
Large neighborhood search (LNS) heuristics are an important component of modern branch-and-cut algorithms for solving mixed-integer linear programs (MIPs). Most of these LNS heuristics use the LP relaxation as the basis for their search, which is a reasonable choice in case of MIPs. However, for more general problem classes, the LP relaxation alone may not contain enough information about the original problem to find feasible solutions with these heuristics, e.g., if the problem is nonlinear or not all constraints are present in the current relaxation. In this paper, we discuss a generic way to extend LNS heuristics that have been developed for MIP to constraint integer programming (CIP), which is a generalization of MIP in the direction of constraint programming (CP). We present computational results of LNS heuristics for three problem classes: mixed-integer quadratically constrained programs, nonlinear pseudo-Boolean optimization instances, and resource-constrained project scheduling problems. Therefore, we have implemented extended versions of the following LNS heuristics in the constraint integer programming framework SCIP: Local Branching, RINS, RENS, Crossover, and DINS. Our results indicate that a generic generalization of LNS heuristics to CIP considerably improves the success rate of these heuristics.
In this paper, we deal with a hydraulic reservoir optimization problem with uncertainty on
inflows in a joint chance constrained programming setting. In particular, we will consider inflows with
a persistency effect, following a causal time series model, and examine the impact of the ”Gaussian”
assumption for such inflows. We present an iterative algorithm for solving similarly structured joint
chance constrained programming problems that requires a Slater point and the computation of gradients.
Several alternatives to the joint chance constraint problem are presented. In particular, we present an
individual chance constraint problem and a robust model. We illustrate the interest of joint chance
constrained programming by comparing results obtained on a realistic hydro-valley with those obtained
from the alternative models. Despite the fact that the alternative models often require less hypothesis
on the law of the inflows, we show that they yield conservative and costly solutions. The simpler models,
such as the individual chance constraint one, are shown to yield insufficient robustness and are therefore
not useful. We therefore conclude that Joint Chance Constrained programming appears as a technique
offering a good trade-off between cost and robustness and can be tractable for complex realistic models.
We provide lower estimates for the norm of gradients of Gaussian
distribution functions and apply the results obtained to a special class of
probabilistically constrained optimization problems. In particular, it is shown
how the precision of computing gradients in such problems can be controlled
by the precision of function values for Gaussian distribution functions. Moreover,
a sensitivity result for optimal values with respect to perturbations of the
underlying random vector is derived. It is shown that the so-called maximal
increasing slope of the optimal value with respect to the Kolmogorov distance
between original and perturbed distribution can be estimated explicitly from
the input data of the problem.
Global spatial regularity for elasticity models with cracks, contact and other nonsmooth constraints
(2012)
A global higher differentiability result in Besov
spaces is proved for the displacement fields of linear elastic models
with self contact.
Domains with cracks are studied, where nonpenetration
conditions/Signorini conditions are imposed on the crack faces.
It is shown that
in a neighborhood of crack tips (in 2D) or
crack fronts (3D) the displacement fields are
$B^{3/2}_{2,\infty}$ regular.
The proof relies on a difference
quotient argument for the directions tangential to the crack. In order
to obtain the regularity estimates also in the normal direction, an
argument due to
Ebmeyer/Frehse/Kassmann is modified.
The methods are then applied to further examples like
contact problems with nonsmooth rigid foundations, to a model with
Tresca friction and
to minimization problems with
nonsmooth energies and constraints as they occur for instance in the modeling of
shape memory alloys.
Based on Falk's approximation Theorem for variational
inequalities, convergence rates for FE-discretizations of contact
problems are derived relying on the proven regularity properties.
Several numerical examples illustrate the theoretical results.
Global higher integrability of minimizers of variational problems with mixed boundary conditions
(2012)
We consider integral functionals with densities of p-growth, with respect to gradients, on a Lipschitz domain with mixed boundary conditions. The aim of this paper is to prove that, under uniform estimates within certain classes of p-growth and coercivity assumptions on the density, the minimizers are of higher integrability order, meaning that they belong to the space of first order Sobolev functions with an integrability of order $p+\epsilon$ for a uniform $\epsilon >0$. The results are applied to a model describing damage evolution in a nonlinear elastic body and to a model for shape memory alloys.
Flows over time and generalized flows are two advanced network flow models of utmost importance, as they incorporate two crucial features occurring in numerous real-life networks. Flows over time feature time as a problem dimension and allow to realistically model the fact that commodities (goods, information, etc.) are routed through a network over time. Generalized flows allow for gain/loss factors on the arcs that model physical transformations of a commodity due to leakage, evaporation, breeding, theft, or interest rates. Although the latter effects are usually time-bound, generalized flow models featuring a temporal dimension have never been studied in the literature.
In this paper we introduce the problem of computing a generalized maximum flow over time in networks with both gain factors and transit times on the arcs. While generalized maximum flows and maximum flows over time can be computed efficiently, our combined problem turns out to be NP-hard and even completely non-approximable. A natural special case is given by lossy networks where the loss rate per time unit is identical on all arcs. For this case we present a (practically efficient) FPTAS that also reveals a surprising connection to so-called earliest arrival flows.
We consider a dynamical system described by the differential equation $\dot{Y}_t = -U^'(Y_t)$
with a unique stable point at the origin. We perturb the system by L\'evy noise of
intensity $\varepsilon$, to obtain the stochastic differential equation $dX^\varepsilon_t = -U^'(X^\varepsilon_{t-})dt + \varepsilon dL_t}.
The process $L$ is a symmetric L\'evy process whose jump measure $\nu$ has exponentially
light tails, $\nu([u, \infty))\sim exp(-u^\alpha), \alpha > 0, u \to\infty$. We study the first exit problem for
the trajectories of the solutions of the stochastic differential equation from the interval
$[-1, 1]$. In the small noise limit $\varepsilon\to 0$ we determine the law and the mean value of the
first exit time, to discover an intriguing phase transition at the critical index $\alpha = 1$.
Flux variability analysis (FVA) is an important tool to further analyze the results obtained by flux balance analysis (FBA) on genome-scale metabolic networks. Standard FVA may predict unbounded fluxes through some reactions in the network even if the nutrient uptake rate is bounded. These fluxes violate the second law of thermodynamics. They may be eliminated by extending flux variability analysis with thermodynamic constraints.
We present a new algorithm for efficient flux variability (and flux balance) analysis with thermodynamic constraints, suitable for analyzing genome-scale metabolic networks. We first show that flux balance analysis with thermodynamic constraints is NP-hard. Then we derive a theoretical tractability result, which can be applied to metabolic networks in practice. We use this result to develop a new constraint programming algorithm Fast-tFVA for fast flux variability analysis with thermodynamic constraints (tFVA). Computational comparisons with previous methods demonstrate the efficiency of the new method. For tFVA, a speed-up of factor 30-300 is achieved.
In an analysis of genome-scale metabolic networks in the BioModels database, we found that in 485 out of 716 networks additional irreversible or fixed reactions could be detected.
We analyze a remarkable class of centrally symmetric polytopes, the Hansen
polytopes of split graphs. We confirm Kalai's 3^d-conjecture for such polytopes
(they all have at least 3^d nonempty faces) and show that the Hanner polytopes
among them (which have exactly 3^d nonempty faces) correspond to threshold
graphs. Our study produces a new family of Hansen polytopes that have only
3^d+16 nonempty faces.
Existence result for a class of generalized standard materials with thermomechanical coupling
(2012)
This paper deals with the study of a three-dimensional model of thermomechanical coupling for viscous solids exhibiting hysteresis effects. This model is written in accordance with the formalism of generalized standard materials. It is composed by the momentum equilibrium equation combined with the flow rule, which describes some stress-strain dependance, and the heat-transfer equation. An existence result for this thermodynamically consistent problem is obtained by using a fixed-point argument and some qualitative properties of the solutions are established.
With an emphasis on generators with quadratic growth in the control variable we consider
measure solutions of BSDE, a solution concept corresponding to the notion of risk neutral
measure in mathematical finance. In terms of measure solutions, solving a BSDE reduces
to martingale representation with respect to an underlying filtration. Measure solutions
related to measures equivalent to the historical one provide classical solutions. We derive
the existence of measure solutions in scenarios in which the generating functions are just
continuous, of at most linear growth in the control variable (corresponding to generators of
at most quadratic growth in the usual sense), and with a random bound in the time parameter
whose stochastic integral is a BMO martingale. Our main tools include a stability property
of sequences of measure solutions, for which a limiting solution is obtained by means of the
weak convergence of measures.
We provide results on the existence and uniqueness of equilibrium in dynamically incomplete financial markets in discrete time. Our framework allows for heterogeneous agents, unspanned random endowments and convex trading constraints. In the special case where all agents have preferences of the same type and all random endowments are replicable by trading in the financial market we show that a one-fund theorem holds and give an explicit expression for the equilibrium pricing kernel. If the underlying noise is generated by finitely many Bernoulli random walks, the equilibrium dynamics can be described by a system of coupled backward stochastic difference equations, which in the continuous-time limit becomes a multi-dimensional backward stochastic differential equation. If the market is complete in equilibrium, the system of equations decouples, but if not, one needs to keep track of the prices and continuation values of all agents to solve it. As an example we simulate option prices in the presence of stochastic volatility, demand pressure and short-selling constraints.
We formulate the static mechanical coupling of a geometrically exact Cosserat rod to an elastic continuum. The coupling conditions accommodate for the difference in dimension between the two models. Also, the Cosserat rod model incorporates director variables, which are not present in the elastic continuum model. Two alternative coupling conditions are proposed, which correspond to two different configuration trace spaces. For both we show existence of solutions of the coupled problems. We also derive the corresponding conditions for the dual variables and interpret them in mechanical terms.