Optimizing One Million Variable NK Landscapes by Hybridizing Deterministic Recombination and Local Search

In gray-box optimization, the search algorithms have access to the variable interaction graph (VIG) of the optimization problem. For Mk Landscapes (and NK Landscapes) we can use the VIG to identify an improving solution in the Hamming neighborhood in constant time. In addition, using the VIG, deterministic Partition Crossover is able to explore an exponential number of solutions in a time that is linear in the size of the problem. Both methods have been used in isolation in previous search algorithms. We present two new gray-box algorithms that combine Partition Crossover with highly efficient local search. The best algorithms are able to locate the global optimum on Adjacent NK Landscape instances with one million variables. The algorithms are compared with a state-of-the-art algorithm for pseudo-Boolean optimization: Gray-Box Parameterless Population Pyramid. The results show that the best algorithm is always one combining Partition Crossover and highly efficient local search. But the results also illustrate that the best optimizer differs on Adjacent and Random NK Landscapes.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Efficient Hill Climber for Constrained Pseudo-Boolean Optimization Problems

Efficient hill climbers have been recently proposed for single- and multi-objective pseudo-Boolean optimization problems. For $k$-bounded pseudo-Boolean functions where each variable appears in at most a constant number of subfunctions, it has been theoretically proven that the neighborhood of a solution can be explored in constant time. These hill climbers, combined with a high-level exploration strategy, have shown to improve state of the art methods in experimental studies and open the door to the so-called Gray Box Optimization, where part, but not all, of the details of the objective functions are used to better explore the search space. One important limitation of all the previous proposals is that they can only be applied to unconstrained pseudo-Boolean optimization problems. In this work, we address the constrained case for multi-objective $k$-bounded pseudo-Boolean optimization problems. We find that adding constraints to the pseudo-Boolean problem has a linear computational cost in the hill climber.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization

In order to accurately understand and estimate molecular properties, finding energetically favorable molecular conformations is the most fundamental task for atomistic computational research on molecules and materials. Geometry optimization based on quantum chemical calculations has enabled the conformation prediction of arbitrary molecules, including de novo ones. However, it is computationally expensive to perform geometry optimizations for enormous conformers. In this study, we introduce the gray-box optimization (GBO) framework, which enables optimal control over the entire geometry optimization process, among multiple conformers. Algorithms designed for GBO roughly estimate energetically preferable conformers during their geometry optimization iterations. They then preferentially compute promising conformers. To evaluate the performance of the GBO framework, we applied it to a test set consisting of seven dipeptides and mycophenolic acid to determine their stable conformations at the density functional theory level. We thus preferentially obtained energetically favorable conformations. Furthermore, the computational costs required to find the most stable conformation were significantly reduced (approximately 1% on average, compared to the naive approach for the dipeptides)

Enhancing partition crossover with articulation points analysis

Partition Crossover is a recombination operator for pseudo-Boolean optimization with the ability to explore an exponential number of solutions in linear or square time. It decomposes the objective function as a sum of subfunctions, each one depending on a different set of variables. The decomposition makes it possible to select the best parent for each subfunction independently, and the operator provides the best out of $2^q$ solutions, where $q$ is the number of subfunctions in the decomposition. These subfunctions are defined over the connected components of the recombination graph: a subgraph of the objective function variable interaction graph containing only the differing variables in the two parents. In this paper, we advance further and propose a new way to increase the number of linearly independent subfunctions by analyzing the articulation points of the recombination graph. These points correspond to variables that, once flipped, increase the number of connected components. The presence of a connected component with an articulation point increases the number of explored solutions by a factor of, at least, 4. We evaluate the new operator using Iterated Local Search combined with Partition Crossover to solve NK Landscapes and MAX-SAT.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech. Funding was provided by the Fulbright program, the Spanish Ministry of Education, Culture and Sport (CAS12/00274), the Spanish Ministry of Economy and Competitiveness and FEDER (TIN2014-57341-R and TIN2017-88213-R), the Air Force Office of Scientific Research, (FA9550-11-1-0088), the Leverhulme Trust (RPG-2015-395), the FAPESP (2015/06462-1) and CNPq (304400/2014-9)

GPU-accelerated parallel gene-pool optimal mixing in a gray-box optimization setting

In a Gray-Box Optimization (GBO) setting that allows for partial evaluations, the fitness of an individual can be updated efficiently after a subset of its variables has been modified. This enables more efficient evolutionary optimization with the Gene-pool Optimal Mixing Evolutionary Algorithm (GOMEA) due to its key strength: Gene-pool Optimal Mixing (GOM). For each solution, GOM performs variation for many (small) sets of variables. To improve efficiency even further, parallel computing can be leveraged. For EAs, typically, this comprises population-wise parallelization. However, unless population sizes are large, this offers limited gains. For large GBO problems, parallelizing GOM-based variation holds greater speed-up potential, regardless of population size. However, this potential cannot be directly exploited because of dependencies between variables. We show how graph coloring can be used to group sets of variables that can undergo variation in parallel without violating dependencies. We test the performance of a CUDA implementation of parallel GOM on a Graphics Processing Unit (GPU) for the Max-Cut problem, a well-known problem for which the dependency structure can be controlled. We find that, for sufficiently large graphs with limited connectivity, finding high-quality solutions can be achieved up to 100 times faster, showcasing the great potential of our approach

Local Optima Network Analysis for MAX-SAT

Local Optima Networks (LONs) are a valuable tool to understand fitness landscapes of optimization problems observed from the perspective of a search algorithm. Local optima of the optimization problem are linked by an edge in LONs when an operation in the search algorithm allows one of them to be reached from the other. Previous work analyzed several combinatorial optimization problems using LONs and provided a visual guide to understand why the instances are difficult or easy for the search algorithms. In this work we analyze for the first time the MAX-SAT problem. Given a Boolean formula in Conjunctive Normal Form, the goal of the MAX-SAT problem is to find an assignment maximizing the number of satistified clauses. Several random and industrial instances of MAX-SAT are analyzed using Iterated Local Search to sample the search space.Universidad de Málaga, Campus de Excelencia International Andalucía Tech. Universidad de Stirling, Reino Unido. Ministerio de Economía y Competitividad y FEDER (proyecto TIN2017-88213-R)

Tutorials at PPSN 2016

PPSN 2016 hosts a total number of 16 tutorials covering a broad range of current research in evolutionary computation. The tutorials range from introductory to advanced and specialized but can all be attended without prior requirements. All PPSN attendees are cordially invited to take this opportunity to learn about ongoing research activities in our field