from: kknsastry 8 months ago

Effective and efficient multiscale modeling is essential to advance both the science and synthesis in a wide array of fields such as physics, chemistry, materials science, biology, biotechnology and pharmacology. This study investigates the efficacy and potential of using genetic algorithms for multiscale materials modeling and addresses some of the challenges involved in designing competent algorithms that solve hard problems quickly, reliably and accurately.

Tags: genetic-algorithms genetic-programming multiscale-modeling materials-science quantum-chemistry

from: kknsastry 10 months ago

This paper presents a highly efficient, fully parallelized implementation of the compact genetic algorithm to solve very large scale problems with millions to billions of variables. The paper presents principled results demonstrating the scalable solution of a difficult test function on instances over a billion variables using a parallel implementation of compact genetic algorithm (cGA). The problem addressed is a noisy, blind problem over a vector of binary decision variables. Noise is added equaling up to a tenth of the deterministic objective function variance of the problem, thereby making it difficult for simple hillclimbers to find the optimal solution. The compact GA, on the other hand, is able to find the optimum in the presence of noise quickly, reliably, and accurately, and the solution scalability follows known convergence theories. These results on noisy problem together with other results on problems involving varying modularity, hierarchy, and overlap foreshadow routine solution of billion-variable problems across the landscape of search problems.

Tags: cga compact-genetic-algorithm exogenous-noise efficiency-enhancement convergence-time

from: kknsastry 10 months ago

This paper analyzes the behavior of a selectorecombinative genetic algorithm (GA) with an ideal crossover on a class of random additively decomposable problems (rADPs). Specifically, additively decomposable problems of order k whose subsolution fitnesses are sampled from the standard uniform distribution U[0,1] are analyzed. The scalability of the selectorecombinative GA is investigated for 10,000 rADP instances. The validity of facetwise models in bounding the population size, run duration, and the number of function evaluations required to successfully solve the problems is also verified. Finally, rADP instances that are easiest and most difficult are also investigated.

Tags: signal-to-noise-ratio problem-difficulty recombination scalability radp

from: kknsastry 10 months ago

This paper presents a population-sizing model for the entropy-based model building in genetic algorithms. Specifically, the population size required for building an accurate model is investigated. The effect of the selection pressure on population sizing is also incorporated. The proposed model indicates that the population size required for building an accurate model scales as Θ(m log m), where m is the number of substructures and proportional to the problem size. Experiments are conducted to verify the derivations, and the results agree with the proposed model.

Tags: mutual-information entropy facetwise-models population-sizing dsmga

from: kknsastry 10 months ago

This paper analyzes the relative advantages between crossover and mutation on a class of deterministic and stochastic additively separable problems with substructures of non-uniform salience. This study assumes that the recombination and mutation operators have the knowledge of the building blocks (BBs) and effectively exchange or search among competing BBs. Facetwise models of convergence time and population sizing have been used to determine the scalability of each algorithm. The analysis shows that for deterministic exponentially-scaled additively separable, problems, the BB-wise mutation is more efficient than crossover yielding a speedup of Θ(l logl), where l is the problem size. For the noisy exponentially-scaled problems, the outcome depends on whether scaling on noise is dominant. When scaling dominates, mutation is more efficient than crossover yielding a speedup of Θ(l logl). On the other hand, when noise dominates, crossover is more efficient than mutation yielding a speedup of Θ(l).

Tags: genetic-algorithms recombination crossover mutation scalability

from: kknsastry 10 months ago

In this paper, we derive models of the selection pressure in XCS for proportionate (roulette wheel) selection and tournament selection. We show that these models can explain the empirical results that have been previously presented in the literature. We validate the models on simple problems showing that, (i) when the model assumptions hold, the theory perfectly matches the empirical evidence; (ii) when the model assumptions do not hold, the theory can still provide qualitative explanations of the experimental results.

Tags: xcs lcs classification learning-classifier-syst... gbml

from: kknsastry 10 months ago

This paper analyzes the scalability of the population size required in XCS to maintain niches that are infrequently activated. Facetwise models have been developed to predict the effect of the imbalance ratio—ratio between the number of instances of the majority class and the minority class that are sampled to XCS—on population initialization, and on the creation and deletion of classifiers of the minority class. While theoretical models show that, ideally, XCS scales linearly with the imbalance ratio, XCS with standard configuration scales exponentially. The causes that are potentially responsible for this deviation from the ideal scalability are also investigated. Specifically, the inheritance procedure of classifiers’ parameters, mutation, and subsumption are analyzed, and improvements in XCS’s mechanisms are proposed to effectively and efficiently handle imbalanced problems. Once the recommendations are incorporated to XCS, empirical results show that the population size in XCS indeed scales linearly with the imbalance ratio.

Tags: genetic-algorithms genetics-based-machine-l... gbml learning-classifier-syst... lcs

from: kknsastry 10 months ago

This paper presents a learning methodology based on a substructural classification model to solve decomposable classification problems. The proposed method consists of three important components: (1) a structural model that represents salient interactions between attributes for a given data, (2) a surrogate model which provides a functional approximation of the output as a function of attributes, and (3) a classification model which predicts the class for new inputs. The structural model is used to infer the functional form of the surrogate and its coefficients are estimated using linear regression methods. The classification model uses a maximally-accurate, least-complex surrogate to predict the output for given inputs. The structural model that yields an optimal classification model is searched using an iterative greedy search heuristic. Results show that the proposed method successfully detects the interacting variables in hierarchical problems, group them in linkages groups, and build maximally accurate classification models. The initial results on non-trivial hierarchical test problems indicate that the proposed method holds promise and have also shed light on several improvements to enhance the capabilities of the proposed method.

Tags: genetic-algorithms surrogates edas estimation-of-distributi... genetics-based-machine-l...

from: kknsastry 1 year ago

This paper analyzes the relative advantages between crossover and mutation on a class of deterministic and stochastic additively separable problems with substructures of non-uniform salience. This study assumes that the recombination and mutation operators have the knowledge of the building blocks (BBs) and effectively exchange or search among competing BBs. Facetwise models of convergence time and population sizing have been used to determine the scalability of each algorithm. The analysis shows that for deterministic exponentially-scaled additively separable, problems, the BB-wise mutation is more efficient than crossover yielding a speedup of Θ(l logl), where l is the problem size. For the noisy exponentially-scaled problems, the outcome depends on whether scaling on noise is dominant. When scaling dominates, mutation is more efficient than crossover yielding a speedup of Θ(l logl). On the other hand, when noise dominates, crossover is more efficient than mutation yielding a speedup of Θ(l).

Tags: genetic-algorithms scalability crossover mutation time-continuation

from: kknsastry 1 year ago

This paper focuses on automated procedures to reduce the dimensionality of protein structure prediction datasets by simplifying the way in which the primary sequence of a protein is represented. The potential benefits of this procedure are faster and easier learning process as well as the generation of more compact and human-readable classifiers. The dimensionality reduction procedure we propose consists on the reduction of the 20-letter amino acid (AA) alphabet, which is normally used to specify a protein sequence, into a lower cardinality alphabet. This reduction comes about by a clustering of AA types accordingly to their physical and chemical similarity. Our automated reduction procedure is guided by a fitness function based on the Mutual Information between the AA-based input attributes of the dataset and the protein structure feature that being predicted.
To search for the optimal reduction, the Extended Compact Genetic Algorithm (ECGA) was used, and afterwards the results of this process were fed into (and validated by) BioHEL, a genetics-based machine learning technique. BioHEL used the reduced alphabet to induce rules for protein structure prediction features. BioHEL results are compared to two standard machine learning systems. Our results show that it is possible to reduce the size of the alphabet used for prediction from twenty to just three letters resulting in more compact, i.e. interpretable, rules. Also, a protein-wise accuracy performance measure suggests that the loss of accuracy accrued by this substantial alphabet reduction is not statistically significant when compared to the full alphabet.

Tags: genetic-algorithms learning-classifier-syst... genetics-based-machine-l... protein protein-structure-predic...

from: kknsastry 1 year ago

The hierarchical Bayesian optimization algorithm (hBOA) can solve nearly decomposable and hierarchical problems of bounded difficulty in a robust and scalable manner by building and sampling probabilistic models of promising solutions. This paper analyzes probabilistic models in hBOA on two common test problems: concatenated traps and 2D Ising spin glasses with periodic boundary conditions. We argue that although Bayesian networks with local structures can encode complex probability distributions, analyzing these models in hBOA is relatively straightforward and the results of such analyses may provide practitioners with useful information about their problems. The results show that the probabilistic models in hBOA closely correspond to the structure of the underlying optimization problem, the models do not change significantly in subsequent iterations of BOA, and creating adequate probabilistic models by hand is not straightforward even with complete knowledge of the optimization problem.

Tags: genetic-algorithms hierarchical-boa bayesian-optimization-al... hboa probability-models

from: kknsastry 1 year ago

In this paper, we derive models of the selection pressure in XCS for proportionate (roulette wheel) selection and tournament selection. We show that these models can explain the empirical results that have been previously presented in the literature. We validate the models on simple problems showing that, (i) when the model assumptions hold, the theory perfectly matches the empirical evidence; (ii) when the model assumptions do not hold, the theory can still provide qualitative explanations of the experimental results.

Tags: genetic-algorithms learning-classifier-syst... genetics-based-machine-l... selection-pressure tournament-selection

from: kknsastry 1 year ago

This paper analyzes the scalability of the population size required in XCS to maintain niches that are infrequently activated. Facetwise models have been developed to predict the effect of the imbalance ratio—ratio between the number of instances of the majority class and the minority class that are sampled to XCS—on population initialization, and on the creation and deletion of classifiers of the minority class. While theoretical models show that, ideally, XCS scales linearly with the imbalance ratio, XCS with standard configuration scales exponentially. The causes that are potentially responsible for this deviation from the ideal scalability are also investigated. Specifically, the inheritance procedure of classifiers’ parameters, mutation, and subsumption are analyzed, and improvements in XCS’s mechanisms are proposed to effectively and efficiently handle imbalanced problems. Once the recommendations are incorporated to XCS, empirical results show that the population size in XCS indeed scales linearly with the imbalance ratio.

Tags: genetic-algorithms learning-classifier-syst... genetics-based-machine-l... population-sizing parameter-setting

from: kknsastry 1 year ago

Tags: genetic-algorithms multiobjective-optimizat... optimization chemistry quantum-chemistry

from: kknsastry 1 year ago

In this study we present a detailed analysis of the extended compact genetic algorithm (ECGA). Based on the analysis, empirical relations for population sizing and convergence time have been derived and are compared with the existing relations. We then apply ECGA to a non-azeotropic binary working fluid power cycle optimization problem. The optimal power cycle obtained improved the cycle efficiency by 2.5% over that existing cycles, thus illustrating the capabilities of ECGA in solving real-world problems.

Tags: genetic-algorithms edas ecga population-sizing scalaiblity