Optimizing electronic structure simulations on a trapped-ion quantum computer using problem decomposition

Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum hardware. Here, we experimentally demonstrate an end-to-end pipeline that focuses on minimizing quantum resources while maintaining accuracy. Using density matrix embedding theory as a problem decomposition technique, and an ion-trap quantum computer, we simulate a ring of 10 hydrogen atoms without freezing any electrons. The originally 20-qubit system is decomposed into 10 two-qubit problems, making it amenable to currently available hardware. Combining this decomposition with a qubit coupled cluster circuit ansatz, circuit optimization, and density matrix purification, we accurately reproduce the potential energy curve in agreement with the full configuration interaction energy in the minimal basis set. Our experimental results are an early demonstration of the potential for problem decomposition to accurately simulate large molecules on quantum hardware.

Problem Decomposition and Adaptation in Cooperative Neuro-Evolution

<p>One way to train neural networks is to use evolutionary algorithms such as cooperative coevolution - a method that decomposes the network's learnable parameters into subsets, called subcomponents. Cooperative coevolution gains advantage over other methods by evolving particular subcomponents independently from the rest of the network. Its success depends strongly on how the problem decomposition is carried out. This thesis suggests new forms of problem decomposition, based on a novel and intuitive choice of modularity, and examines in detail at what stage and to what extent the different decomposition methods should be used. The new methods are evaluated by training feedforward networks to solve pattern classification tasks, and by training recurrent networks to solve grammatical inference problems. Efficient problem decomposition methods group interacting variables into the same subcomponents. We examine the methods from the literature and provide an analysis of the nature of the neural network optimization problem in terms of interacting variables. We then present a novel problem decomposition method that groups interacting variables and that can be generalized to neural networks with more than a single hidden layer. We then incorporate local search into cooperative neuro-evolution. We present a memetic cooperative coevolution method that takes into account the cost of employing local search across several sub-populations. The optimisation process changes during evolution in terms of diversity and interacting variables. To address this, we examine the adaptation of the problem decomposition method during the evolutionary process. The results in this thesis show that the proposed methods improve performance in terms of optimization time, scalability and robustness. As a further test, we apply the problem decomposition and adaptive cooperative coevolution methods for training recurrent neural networks on chaotic time series problems. The proposed methods show better performance in terms of accuracy and robustness.</p>

Problem Decomposition and Adaptation in Cooperative Neuro-Evolution

<p>One way to train neural networks is to use evolutionary algorithms such as cooperative coevolution - a method that decomposes the network's learnable parameters into subsets, called subcomponents. Cooperative coevolution gains advantage over other methods by evolving particular subcomponents independently from the rest of the network. Its success depends strongly on how the problem decomposition is carried out. This thesis suggests new forms of problem decomposition, based on a novel and intuitive choice of modularity, and examines in detail at what stage and to what extent the different decomposition methods should be used. The new methods are evaluated by training feedforward networks to solve pattern classification tasks, and by training recurrent networks to solve grammatical inference problems. Efficient problem decomposition methods group interacting variables into the same subcomponents. We examine the methods from the literature and provide an analysis of the nature of the neural network optimization problem in terms of interacting variables. We then present a novel problem decomposition method that groups interacting variables and that can be generalized to neural networks with more than a single hidden layer. We then incorporate local search into cooperative neuro-evolution. We present a memetic cooperative coevolution method that takes into account the cost of employing local search across several sub-populations. The optimisation process changes during evolution in terms of diversity and interacting variables. To address this, we examine the adaptation of the problem decomposition method during the evolutionary process. The results in this thesis show that the proposed methods improve performance in terms of optimization time, scalability and robustness. As a further test, we apply the problem decomposition and adaptive cooperative coevolution methods for training recurrent neural networks on chaotic time series problems. The proposed methods show better performance in terms of accuracy and robustness.</p>

An Analysis of Students’ Computational Thinking Skills on The Number Patterns Lesson during The Covid-19 Pandemic

The development of the education curriculum in Indonesia makes students must have skills so that they can compete globally, especially in the 21st century. The development is closely related to technology and information. One of skills that support the development of technology and information is the <em>computational thinking</em> skills. This study aims to analyze students’ <em>computational thinking</em> skills on the number patterns lesson during the Covid-19 pandemic. This study was qualitative-descriptive research with the subjects of 4 students from 8th grade in Makassar. The instruments used in this study were a test of the <em>computational thinking</em> skills in the form of essay type test on the number patterns lesson and interview guidance. The results of this study indicated that all subjects met the first indicator of problem decomposition and one subject met the second indicator of problem decomposition, all subjects met the indicator of pattern recognition, three subjects met the indicator of abstraction and generalization, all subjects met the first indicator of algorithmic thinking and two subjects met the second indicator of algorithmic thinking on <em>computational thinking</em> skills. Thus, students’ <em>computational thinking</em> skills during the Covid-19 pandemic were still low, so an educational framework is needed to improve students’ <em>computational thinking</em> skills.