Multi-apprentice learning for meta-heuristics parameter tuning in a multi agent scheduling system

The scheduling problem is considered in complexity theory as a NP-hard combinatorial optimization problem. Meta-heuristics proved to be very useful in the resolution of this class of problems. However, these techniques require parameter tuning which is a very hard task to perform. A Case-based Reasoning module is proposed in order to solve the parameter tuning problem in a Multi-Agent Scheduling System. A computational study is performed in order to evaluate the proposed CBR module performance.

Case-based reasoning for meta-heuristics self-parameterization in a multi-agent scheduling system

A novel agent-based approach to Meta-Heuristics self-configuration is proposed in this work. Meta-heuristics are examples of algorithms where parameters need to be set up as efficient as possible in order to unsure its performance. This paper presents a learning module for self-parameterization of Meta-heuristics (MHs) in a Multi-Agent System (MAS) for resolution of scheduling problems. The learning is based on Case-based Reasoning (CBR) and two different integration approaches are proposed. A computational study is made for comparing the two CBR integration perspectives. In the end, some conclusions are reached and future work outlined.

Meta-heuristics self-parameterization in a multi-agent scheduling system using case-based reasoning

This paper proposes a novel agent-based approach to Meta-Heuristics self-configuration. Meta-heuristics are algorithms with parameters which need to be set up as efficient as possible in order to unsure its performance. A learning module for self-parameterization of Meta-heuristics (MH) in a Multi-Agent System (MAS) for resolution of scheduling problems is proposed in this work. The learning module is based on Case-based Reasoning (CBR) and two different integration approaches are proposed. A computational study is made for comparing the two CBR integration perspectives. Finally, some conclusions are reached and future work outlined.

Afetação de recursos em sistemas de produção

O problema do escalonamento, por ser um dos factores fundamentais na tomada de decisão para uma boa gestão das operações, tem sido alvo de um amplo estudo, tanto na sua componente teórica como na sua componente prática. A importância de um escalonamento correto das operações é preponderante, quando as pequenas diferenças, em termos de tempos de produção, podem ter um grande impacto na competitividade da organização. Em muitas unidades produtivas, existem máquinas capazes de realizar as mesmas operações com diferentes desempenhos. Isto pode dever-se à necessidade de flexibilizar os recursos ou mesmo a uma atualização da capacidade produtiva. Embora os problemas de máquinas diferentes em paralelo tenham sido alvo de um vasto estudo, muitos deles não são passíveis de ser resolvidos através de métodos exatos. O problema de minimização do makespan (Rm||Cmax), é NP-hard, sendo habitualmente abordado através de heurísticas. Entre as heurísticas utilizadas em problemas de minimização do makespan em máquinas diferentes em paralelo, é possível identificar duas filosofias de afectação: a que utiliza os tempos de processamento para alocar as tarefas e a que utiliza as datas de conclusão. Nesta dissertação, pretende-se dar uma contribuição para a resolução do problema de afectação de recursos em sistemas de produção. Para tal, foram propostas as heurísticas OMTC 3 e Suffrage One. A contribuição consiste na proposta de versões híbridas e modificadas das heurística MCT e Suffrage, uma vez identificadas várias características que podem limitar o seu desempenho, como o facto da heurística MCT alocar as tarefas numa ordem aleatória ou a heurística Suffrage alocar mais que uma tarefa por iteração. Finalmente, procedeu-se à realização de testes computacionais, para avaliar o desempenho das heurísticas propostas. Os testes realizados permitiram concluir que a heurística OMTC 3 apresentou um melhor desempenho que a heurística MCT.

Híper-heurísticas com aprendizagem

A otimização nos sistemas de suporte à decisão atuais assume um carácter fortemente interdisciplinar relacionando-se com a necessidade de integração de diferentes técnicas e paradigmas na resolução de problemas reais complexos, sendo que a computação de soluções ótimas em muitos destes problemas é intratável. Os métodos de pesquisa heurística são conhecidos por permitir obter bons resultados num intervalo temporal aceitável. Muitas vezes, necessitam que a parametrização seja ajustada de forma a permitir obter bons resultados. Neste sentido, as estratégias de aprendizagem podem incrementar o desempenho de um sistema, dotando-o com a capacidade de aprendizagem, por exemplo, qual a técnica de otimização mais adequada para a resolução de uma classe particular de problemas, ou qual a parametrização mais adequada de um dado algoritmo num determinado cenário. Alguns dos métodos de otimização mais usados para a resolução de problemas do mundo real resultaram da adaptação de ideias de várias áreas de investigação, principalmente com inspiração na natureza - Meta-heurísticas. O processo de seleção de uma Meta-heurística para a resolução de um dado problema é em si um problema de otimização. As Híper-heurísticas surgem neste contexto como metodologias eficientes para selecionar ou gerar heurísticas (ou Meta-heurísticas) na resolução de problemas de otimização NP-difícil. Nesta dissertação pretende-se dar uma contribuição para o problema de seleção de Metaheurísticas respetiva parametrização. Neste sentido é descrita a especificação de uma Híperheurística para a seleção de técnicas baseadas na natureza, na resolução do problema de escalonamento de tarefas em sistemas de fabrico, com base em experiência anterior. O módulo de Híper-heurística desenvolvido utiliza um algoritmo de aprendizagem por reforço (QLearning), que permite dotar o sistema da capacidade de seleção automática da Metaheurística a usar no processo de otimização, assim como a respetiva parametrização. Finalmente, procede-se à realização de testes computacionais para avaliar a influência da Híper- Heurística no desempenho do sistema de escalonamento AutoDynAgents. Como conclusão genérica, é possível afirmar que, dos resultados obtidos é possível concluir existir vantagem significativa no desempenho do sistema quando introduzida a Híper-heurística baseada em QLearning.

Scalable Intelligence for Scheduling Systems

A personalização é um aspeto chave de uma interação homem-computador efetiva. Numa era em que existe uma abundância de informação e tantas pessoas a interagir com ela, de muitas maneiras, a capacidade de se ajustar aos seus utilizadores é crucial para qualquer sistema moderno. A criação de sistemas adaptáveis é um domínio bastante complexo que necessita de métodos muito específicos para ter sucesso. No entanto, nos dias de hoje ainda não existe um modelo ou arquitetura padrão para usar nos sistemas adaptativos modernos. A principal motivação desta tese é a proposta de uma arquitetura para modelação do utilizador que seja capaz de incorporar diferentes módulos necessários para criar um sistema com inteligência escalável com técnicas de modelação. Os módulos cooperam de forma a analisar os utilizadores e caracterizar o seu comportamento, usando essa informação para fornecer uma experiência de sistema customizada que irá aumentar não só a usabilidade do sistema mas também a produtividade e conhecimento do utilizador. A arquitetura proposta é constituída por três componentes: uma unidade de informação do utilizador, uma estrutura matemática capaz de classificar os utilizadores e a técnica a usar quando se adapta o conteúdo. A unidade de informação do utilizador é responsável por conhecer os vários tipos de indivíduos que podem usar o sistema, por capturar cada detalhe de interações relevantes entre si e os seus utilizadores e também contém a base de dados que guarda essa informação. A estrutura matemática é o classificador de utilizadores, e tem como tarefa a sua análise e classificação num de três perfis: iniciado, intermédio ou avançado. Tanto as redes de Bayes como as neuronais são utilizadas, e uma explicação de como as preparar e treinar para lidar com a informação do utilizador é apresentada. Com o perfil do utilizador definido torna-se necessária uma técnica para adaptar o conteúdo do sistema. Nesta proposta, uma abordagem de iniciativa mista é apresentada tendo como base a liberdade de tanto o utilizador como o sistema controlarem a comunicação entre si. A arquitetura proposta foi desenvolvida como parte integrante do projeto ADSyS - um sistema de escalonamento dinâmico - utilizado para resolver problemas de escalonamento sujeitos a eventos dinâmicos. Possui uma complexidade elevada mesmo para utilizadores frequentes, daí a necessidade de adaptar o seu conteúdo de forma a aumentar a sua usabilidade. Com o objetivo de avaliar as contribuições deste trabalho, um estudo computacional acerca do reconhecimento dos utilizadores foi desenvolvido, tendo por base duas sessões de avaliação de usabilidade com grupos de utilizadores distintos. Foi possível concluir acerca dos benefícios na utilização de técnicas de modelação do utilizador com a arquitetura proposta.

Catalytic tuning of phosphinoethane ligand. An improved catalyst for hydrocarbon

Report for the scientific sojourn carried out at the Department of Chemistry University of North Texas (USA) from September until November 2006. It includes the performance of two computational chemistry studies: an experimental and computational study toward the intra- and intermolecular hydroarylation of isonitriles and the development of an improved catalyst for hydrocarbon functionalization.

Structured RNAs in the ENCODE selected regions of the human genome.

Functional RNA structures play an important role both in the context of noncoding RNA transcripts as well as regulatory elements in mRNAs. Here we present a computational study to detect functional RNA structures within the ENCODE regions of the human genome. Since structural RNAs in general lack characteristic signals in primary sequence, comparative approaches evaluating evolutionary conservation of structures are most promising. We have used three recently introduced programs based on either phylogenetic-stochastic context-free grammar (EvoFold) or energy directed folding (RNAz and AlifoldZ), yielding several thousand candidate structures (corresponding to approximately 2.7% of the ENCODE regions). EvoFold has its highest sensitivity in highly conserved and relatively AU-rich regions, while RNAz favors slightly GC-rich regions, resulting in a relatively small overlap between methods. Comparison with the GENCODE annotation points to functional RNAs in all genomic contexts, with a slightly increased density in 3'-UTRs. While we estimate a significant false discovery rate of approximately 50%-70% many of the predictions can be further substantiated by additional criteria: 248 loci are predicted by both RNAz and EvoFold, and an additional 239 RNAz or EvoFold predictions are supported by the (more stringent) AlifoldZ algorithm. Five hundred seventy RNAz structure predictions fall into regions that show signs of selection pressure also on the sequence level (i.e., conserved elements). More than 700 predictions overlap with noncoding transcripts detected by oligonucleotide tiling arrays. One hundred seventy-five selected candidates were tested by RT-PCR in six tissues, and expression could be verified in 43 cases (24.6%).

Structured RNAs in the ENCODE selected regions of the human genome

Functional RNA structures play an important role both in the context of noncoding RNA transcripts as well as regulatory elements in mRNAs. Here we present a computational study to detect functional RNA structures within the ENCODE regions of the human genome. Since structural RNAs in general lack characteristic signals in primary sequence, comparative approaches evaluating evolutionary conservation of structures are most promising. We have used three recently introduced programs based on either phylogenetic–stochastic context-free grammar (EvoFold) or energy directed folding (RNAz and AlifoldZ), yielding several thousand candidate structures (corresponding to ∼2.7% of the ENCODE regions). EvoFold has its highest sensitivity in highly conserved and relatively AU-rich regions, while RNAz favors slightly GC-rich regions, resulting in a relatively small overlap between methods. Comparison with the GENCODE annotation points to functional RNAs in all genomic contexts, with a slightly increased density in 3′-UTRs. While we estimate a significant false discovery rate of ∼50%–70% many of the predictions can be further substantiated by additional criteria: 248 loci are predicted by both RNAz and EvoFold, and an additional 239 RNAz or EvoFold predictions are supported by the (more stringent) AlifoldZ algorithm. Five hundred seventy RNAz structure predictions fall into regions that show signs of selection pressure also on the sequence level (i.e., conserved elements). More than 700 predictions overlap with noncoding transcripts detected by oligonucleotide tiling arrays. One hundred seventy-five selected candidates were tested by RT-PCR in six tissues, and expression could be verified in 43 cases (24.6%).

Parallel scheduling of multiclass M/M/m queues: Approximate and heavy-traffic optimization of achievable performance

We address the problem of scheduling a multiclass $M/M/m$ queue with Bernoulli feedback on $m$ parallel servers to minimize time-average linear holding costs. We analyze the performance of a heuristic priority-index rule, which extends Klimov's optimal solution to the single-server case: servers select preemptively customers with larger Klimov indices. We present closed-form suboptimality bounds (approximate optimality) for Klimov's rule, which imply that its suboptimality gap is uniformly bounded above with respect to (i) external arrival rates, as long as they stay within system capacity;and (ii) the number of servers. It follows that its relativesuboptimality gap vanishes in a heavy-traffic limit, as external arrival rates approach system capacity (heavy-traffic optimality). We obtain simpler expressions for the special no-feedback case, where the heuristic reduces to the classical $c \mu$ rule. Our analysis is based on comparing the expected cost of Klimov's ruleto the value of a strong linear programming (LP) relaxation of the system's region of achievable performance of mean queue lengths. In order to obtain this relaxation, we derive and exploit a new set ofwork decomposition laws for the parallel-server system. We further report on the results of a computational study on the quality of the $c \mu$ rule for parallel scheduling.

Computing congruences of modular forms and Galois representations modulo prime powers

This article starts a computational study of congruences of modular forms and modular Galoisrepresentations modulo prime powers. Algorithms are described that compute the maximum integermodulo which two monic coprime integral polynomials have a root in common in a sensethat is defined. These techniques are applied to the study of congruences of modular forms andmodular Galois representations modulo prime powers. Finally, some computational results withimplications on the (non-)liftability of modular forms modulo prime powers and possible generalisationsof level raising are presented.

Asymmetric stochastic switching driven by intrinsic molecular noise

Low-copy-number molecules are involved in many functions in cells. The intrinsic fluctuations of these numbers can enable stochastic switching between multiple steady states, inducing phenotypic variability. Herein we present a theoretical and computational study based on Master Equations and Fokker-Planck and Langevin descriptions of stochastic switching for a genetic circuit of autoactivation. We show that in this circuit the intrinsic fluctuations arising from low-copy numbers, which are inherently state-dependent, drive asymmetric switching. These theoretical results are consistent with experimental data that have been reported for the bistable system of the gallactose signaling network in yeast. Our study unravels that intrinsic fluctuations, while not required to describe bistability, are fundamental to understand stochastic switching and the dynamical relative stability of multiple states.

Asymmetric stochastic switching driven by intrinsic molecular noise

Low-copy-number molecules are involved in many functions in cells. The intrinsic fluctuations of these numbers can enable stochastic switching between multiple steady states, inducing phenotypic variability. Herein we present a theoretical and computational study based on Master Equations and Fokker-Planck and Langevin descriptions of stochastic switching for a genetic circuit of autoactivation. We show that in this circuit the intrinsic fluctuations arising from low-copy numbers, which are inherently state-dependent, drive asymmetric switching. These theoretical results are consistent with experimental data that have been reported for the bistable system of the gallactose signaling network in yeast. Our study unravels that intrinsic fluctuations, while not required to describe bistability, are fundamental to understand stochastic switching and the dynamical relative stability of multiple states.

A DFT Guided/Experimental Approach to Asymmetric Allylation and Phase-Transfer Catalysis

The Dudding group is interested in the application of Density Functional Theory (DFT) in developing asymmetric methodologies, and thus the focus of this dissertation will be on the integration of these approaches. Several interrelated subsets of computer aided design and implementation in catalysis have been addressed during the course of these studies. The first of the aims rested upon the advancement of methodologies for the synthesis of biological active C(1)-chiral 3-methylene-indan-1-ols, which in practice lead to the use of a sequential asymmetric Yamamoto-Sakurai-Hosomi allylation/Mizoroki Heck reaction sequence. An important aspect of this work was the utilization of ortho-substituted arylaldehyde reagents which are known to be a problematic class of substrates for existing asymmetric allylation approaches. The second phase of my research program lead to the further development of asymmetric allylation methods using o-arylaldehyde substrates for synthesis of chiral C(3)-substituted phthalides. Apart from the de novo design of these chemistries in silico, which notably utilized water-tolerant, inexpensive, and relatively environmental benign indium metal, this work represented the first computational study of a stereoselective indium-mediated process. Following from these discoveries was the advent of a related, yet catalytic, Ag(I)-catalyzed approach for preparing C(3)-substituted phthalides that from a practical standpoint was complementary in many ways. Not only did this new methodology build upon my earlier work with the integrated (experimental/computational) use of the Ag(I)-catalyzed asymmetric methods in synthesis, it provided fundamental insight arrived at through DFT calculations, regarding the Yamamoto-Sakurai-Hosomi allylation. The development of ligands for unprecedented asymmetric Lewis base catalysis, especially asymmetric allylations using silver and indium metals, followed as a natural extension from these earlier discoveries. To this end, forthcoming as well was the advancement of a family of disubstituted (N-cyclopropenium guanidine/N-imidazoliumyl substituted cyclopropenylimine) nitrogen adducts that has provided fundamental insight into chemical bonding and offered an unprecedented class of phase transfer catalysts (PTC) having far-reaching potential. Salient features of these disubstituted nitrogen species is unprecedented finding of a cyclopropenium based C-H•••πaryl interaction, as well, the presence of a highly dissociated anion projected them to serve as a catalyst promoting fluorination reactions. Attracted by the timely development of these disubstituted nitrogen adducts my last studies as a PhD scholar has addressed the utility of one of the synthesized disubstituted nitrogen adducts as a valuable catalyst for benzylation of the Schiff base N-diphenyl methylene glycine ethyl ester. Additionally, the catalyst was applied for benzylic fluorination, emerging from this exploration was successful fluorination of benzyl bromide and its derivatives in high yields. A notable feature of this protocol is column-free purification of the product and recovery of the catalyst to use in a further reaction sequence.

DFT Studies of the Organocatalytic Aldol Reaction and a Frustrated Lewis Pair

The computational study, and in particular the density functional theory (DFT) study of the organocatalytic α-chlorination-aldol reaction and the chiral backbone Frustrated Lewis Pair (FLP) system served as a valuable tool for experimental purposes. This thesis describes methods to consider different transition states of the proline- catalyzed α-chlorination aldol reaction to determine the reasonable transition state in the reaction between the enamine and α-chloro aldehydes. Moreover, the novel intramolecular Frustrated Lewis pair based on a chiral backbone for the asymmetric hydrogenation of imines and enamines was designed and the ability of hydrogen splitting by this new FLP system was examined by computational modeling and calculating the hydrogen activation energy barrier.