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The active global SARS-CoV-2 pandemic caused more than 426 million cases and 5.8 million deaths worldwide. The development of completely new drugs for such a novel disease is a challenging, time intensive process. Despite researchers around the world working on this task, no effective treatments have been developed yet. This emphasizes the importance of drug repurposing, where treatments are found among existing drugs that are meant for different diseases. A common approach to this is based on knowledge graphs, that condense relationships between entities like drugs, diseases and genes. Graph neural networks (GNNs) can then be used for the task at hand by predicting links in such knowledge graphs. Expanding on state-of-the-art GNN research, Doshi et al. recently developed the Dr-COVID model. We further extend their work using additional output interpretation strategies. The best aggregation strategy derives a top-100 ranking of 8,070 candidate drugs, 32 of which are currently being tested in COVID-19-related clinical trials. Moreover, we present an alternative application for the model, the generation of additional candidates based on a given pre-selection of drug candidates using collaborative filtering. In addition, we improved the implementation of the Dr-COVID model by significantly shortening the inference and pre-processing time by exploiting data-parallelism. As drug repurposing is a task that requires high computation and memory resources, we further accelerate the post-processing phase using a new emerging hardware-we propose a new approach to leverage the use of high-capacity Non-Volatile Memory for aggregate drug ranking.
The transversal hypergraph problem asks to enumerate the minimal hitting sets of a hypergraph. If the solutions have bounded size, Eiter and Gottlob [SICOMP'95] gave an algorithm running in output-polynomial time, but whose space requirement also scales with the output. We improve this to polynomial delay and space. Central to our approach is the extension problem, deciding for a set X of vertices whether it is contained in any minimal hitting set. We show that this is one of the first natural problems to be W[3]-complete. We give an algorithm for the extension problem running in time O(m(vertical bar X vertical bar+1) n) and prove a SETH-lower bound showing that this is close to optimal. We apply our enumeration method to the discovery problem of minimal unique column combinations from data profiling. Our empirical evaluation suggests that the algorithm outperforms its worst-case guarantees on hypergraphs stemming from real-world databases.
Rigorous runtime analysis is a major approach towards understanding evolutionary computing techniques, and in this area linear pseudo-Boolean objective functions play a central role. Having an additional linear constraint is then equivalent to the NP-hard Knapsack problem, certain classes thereof have been studied in recent works. In this article, we present a dynamic model of optimizing linear functions under uniform constraints. Starting from an optimal solution with respect to a given constraint bound, we investigate the runtimes that different evolutionary algorithms need to recompute an optimal solution when the constraint bound changes by a certain amount. The classical (1+1) EA and several population-based algorithms are designed for that purpose, and are shown to recompute efficiently. Furthermore, a variant of the (1+(λ,λ))GA for the dynamic optimization problem is studied, whose performance is better when the change of the constraint bound is small.
A standard approach to accelerating shortest path algorithms on networks is the bidirectional search, which explores the graph from the start and the destination, simultaneously. In practice this strategy performs particularly well on scale-free real-world networks. Such networks typically have a heterogeneous degree distribution (e.g., a power-law distribution) and high clustering (i.e., vertices with a common neighbor are likely to be connected themselves). These two properties can be obtained by assuming an underlying hyperbolic geometry. <br /> To explain the observed behavior of the bidirectional search, we analyze its running time on hyperbolic random graphs and prove that it is (O) over tilde (n(2-1/alpha) + n(1/(2 alpha)) + delta(max)) with high probability, where alpha is an element of (1/2, 1) controls the power-law exponent of the degree distribution, and dmax is the maximum degree. This bound is sublinear, improving the obvious worst-case linear bound. Although our analysis depends on the underlying geometry, the algorithm itself is oblivious to it.
We present fully polynomial time approximation schemes for a broad class of Holant problems with complex edge weights, which we call Holant polynomials. We transform these problems into partition functions of abstract combinatorial structures known as polymers in statistical physics. Our method involves establishing zero-free regions for the partition functions of polymer models and using the most significant terms of the cluster expansion to approximate them. Results of our technique include new approximation and sampling algorithms for a diverse class of Holant polynomials in the low-temperature regime (i.e. small external field) and approximation algorithms for general Holant problems with small signature weights. Additionally, we give randomised approximation and sampling algorithms with faster running times for more restrictive classes. Finally, we improve the known zero-free regions for a perfect matching polynomial.
Multi-column dependencies in relational databases come associated with two different computational tasks. The detection problem is to decide whether a dependency of a certain type and size holds in a given database, the discovery problem asks to enumerate all valid dependencies of that type. We settle the complexity of both of these problems for unique column combinations (UCCs), functional dependencies (FDs), and inclusion dependencies (INDs). We show that the detection of UCCs and FDs is W[2]-complete when parameterized by the solution size. The discovery of inclusion-wise minimal UCCs is proven to be equivalent under parsimonious reductions to the transversal hypergraph problem of enumerating the minimal hitting sets of a hypergraph. The discovery of FDs is equivalent to the simultaneous enumeration of the hitting sets of multiple input hypergraphs. We further identify the detection of INDs as one of the first natural W[3]-complete problems. The discovery of maximal INDs is shown to be equivalent to enumerating the maximal satisfying assignments of antimonotone, 3-normalized Boolean formulas.
We consider the subset selection problem for function f with constraint bound B that changes over time. Within the area of submodular optimization, various greedy approaches are commonly used. For dynamic environments we observe that the adaptive variants of these greedy approaches are not able to maintain their approximation quality. Investigating the recently introduced POMC Pareto optimization approach, we show that this algorithm efficiently computes a phi=(alpha(f)/2)(1 - 1/e(alpha)f)-approximation, where alpha(f) is the submodularity ratio of f, for each possible constraint bound b <= B. Furthermore, we show that POMC is able to adapt its set of solutions quickly in the case that B increases. Our experimental investigations for the influence maximization in social networks show the advantage of POMC over generalized greedy algorithms. We also consider EAMC, a new evolutionary algorithm with polynomial expected time guarantee to maintain phi approximation ratio, and NSGA-II with two different population sizes as advanced multi-objective optimization algorithm, to demonstrate their challenges in optimizing the maximum coverage problem. Our empirical analysis shows that, within the same number of evaluations, POMC is able to perform as good as NSGA-II under linear constraint, while EAMC performs significantly worse than all considered algorithms in most cases.
A core operator of evolutionary algorithms (EAs) is the mutation. Recently, much attention has been devoted to the study of mutation operators with dynamic and non-uniform mutation rates. Following up on this area of work, we propose a new mutation operator and analyze its performance on the (1 + 1) Evolutionary Algorithm (EA). Our analyses show that this mutation operator competes with pre-existing ones, when used by the (1 + 1) EA on classes of problems for which results on the other mutation operators are available. We show that the (1 + 1) EA using our mutation operator finds a (1/3)-approximation ratio on any non-negative submodular function in polynomial time. We also consider the problem of maximizing a symmetric submodular function under a single matroid constraint and show that the (1 + 1) EA using our operator finds a (1/3)-approximation within polynomial time. This performance matches that of combinatorial local search algorithms specifically designed to solve these problems and outperforms them with constant probability. Finally, we evaluate the performance of the (1 + 1) EA using our operator experimentally by considering two applications: (a) the maximum directed cut problem on real-world graphs of different origins, with up to 6.6 million vertices and 56 million edges and (b) the symmetric mutual information problem using a four month period air pollution data set. In comparison with uniform mutation and a recently proposed dynamic scheme, our operator comes out on top on these instances.
Proceedings of the HPI Research School on Service-oriented Systems Engineering 2020 Fall Retreat
(2021)
Design and Implementation of service-oriented architectures imposes a huge number of research questions from the fields of software engineering, system analysis and modeling, adaptability, and application integration. Component orientation and web services are two approaches for design and realization of complex web-based system. Both approaches allow for dynamic application adaptation as well as integration of enterprise application.
Service-Oriented Systems Engineering represents a symbiosis of best practices in object-orientation, component-based development, distributed computing, and business process management. It provides integration of business and IT concerns.
The annual Ph.D. Retreat of the Research School provides each member the opportunity to present his/her current state of their research and to give an outline of a prospective Ph.D. thesis. Due to the interdisciplinary structure of the research school, this technical report covers a wide range of topics. These include but are not limited to: Human Computer Interaction and Computer Vision as Service; Service-oriented Geovisualization Systems; Algorithm Engineering for Service-oriented Systems; Modeling and Verification of Self-adaptive Service-oriented Systems; Tools and Methods for Software Engineering in Service-oriented Systems; Security Engineering of Service-based IT Systems; Service-oriented Information Systems; Evolutionary Transition of Enterprise Applications to Service Orientation; Operating System Abstractions for Service-oriented Computing; and Services Specification, Composition, and Enactment.
RailChain
(2023)
The RailChain project designed, implemented, and experimentally evaluated a juridical recorder that is based on a distributed consensus protocol. That juridical blockchain recorder has been realized as distributed ledger on board the advanced TrainLab (ICE-TD 605 017) of Deutsche Bahn.
For the project, a consortium consisting of DB Systel, Siemens, Siemens Mobility, the Hasso Plattner Institute for Digital Engineering, Technische Universität Braunschweig, TÜV Rheinland InterTraffic, and Spherity has been formed. These partners not only concentrated competencies in railway operation, computer science, regulation, and approval, but also combined experiences from industry, research from academia, and enthusiasm from startups.
Distributed ledger technologies (DLTs) define distributed databases and express a digital protocol for transactions between business partners without the need for a trusted intermediary. The implementation of a blockchain with real-time requirements for the local network of a railway system (e.g., interlocking or train) allows to log data in the distributed system verifiably in real-time. For this, railway-specific assumptions can be leveraged to make modifications to standard blockchains protocols.
EULYNX and OCORA (Open CCS On-board Reference Architecture) are parts of a future European reference architecture for control command and signalling (CCS, Reference CCS Architecture – RCA). Both architectural concepts outline heterogeneous IT systems with components from multiple manufacturers. Such systems introduce novel challenges for the approved and safety-relevant CCS of railways which were considered neither for road-side nor for on-board systems so far. Logging implementations, such as the common juridical recorder on vehicles, can no longer be realized as a central component of a single manufacturer. All centralized approaches are in question.
The research project RailChain is funded by the mFUND program and gives practical evidence that distributed consensus protocols are a proper means to immutably (for legal purposes) store state information of many system components from multiple manufacturers. The results of RailChain have been published, prototypically implemented, and experimentally evaluated in large-scale field tests on the advanced TrainLab. At the same time, the project showed how RailChain can be integrated into the road-side and on-board architecture given by OCORA and EULYNX.
Logged data can now be analysed sooner and also their trustworthiness is being increased. This enables, e.g., auditable predictive maintenance, because it is ensured that data is authentic and unmodified at any point in time.