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To simulate bosons on a qubit- or qudit-based quantum computer, one has to regularize the theory by truncating infinite-dimensional local Hilbert spaces to finite dimensions. In the search for practical quantum applications, it is important to know how big the truncation errors can be. In general, it is not easy to estimate errors unless we have a good quantum computer. In this paper we show that traditional sampling methods on classical devices, specifically Markov Chain Monte Carlo, can address this issue with a reasonable amount of computational resources available today. As a demonstration, we apply this idea to the scalar field theory on a two-dimensional lattice, with a size that goes beyond what is achievable using exact diagonalization methods. This method can be used to estimate the resources needed for realistic quantum simulations of bosonic theories, and also, to check the validity of the results of the corresponding quantum simulations.

To realize reliable quantum software, techniques to automatically ensure the quantum software's correctness have recently been investigated. However, they primarily focus on fixed quantum circuits rather than the procedure of building quantum circuits. Despite being a common approach, the correctness of building circuits using different parameters following the same procedure is not guaranteed. To this end, we propose a design-by-contract framework for quantum software. Our framework provides a python-embedded language to write assertions on the input and output states of all quantum circuits built by certain procedures. Additionally, it provides a method to write assertions about the statistical processing of measurement results to ensure the procedure's correctness for obtaining the final result. These assertions are automatically checked using a quantum computer simulator. For evaluation, we implemented our framework and wrote assertions for some widely used quantum algorithms. Consequently, we found that our framework has sufficient expressive power to verify the whole procedure of quantum software.

Our work is the first attempt to apply Natural Language Processing to automate the development of simulation models of systems vitally important for logistics. We demonstrated that the framework built on top of the fine-tuned GPT-3 Codex, a Transformer-based language model, could produce functionally valid simulations of queuing and inventory control systems given the verbal description. In conducted experiments, GPT-3 Codex demonstrated convincing expertise in Python as well as an understanding of the domain-specific vocabulary. As a result, the language model could produce simulations of a single-product inventory-control system and single-server queuing system given the domain-specific context, a detailed description of the process, and a list of variables with the corresponding values. The demonstrated results, along with the rapid improvement of language models, open the door for significant simplification of the workflow behind the simulation model development, which will allow experts to focus on the high-level consideration of the problem and holistic thinking.

Inference from limited data requires a notion of measure on parameter space, most explicit in the Bayesian framework as a prior. Here we demonstrate that Jeffreys prior, the best-known uninformative choice, introduces enormous bias when applied to typical scientific models. Such models have a relevant effective dimensionality much smaller than the number of microscopic parameters. Because Jeffreys prior treats all microscopic parameters equally, it is from uniform when projected onto the sub-space of relevant parameters, due to variations in the local co-volume of irrelevant directions. We present results on a principled choice of measure which avoids this issue, leading to unbiased inference in complex models. This optimal prior depends on the quantity of data to be gathered, and approaches Jeffreys prior in the asymptotic limit. However, this limit cannot be justified without an impossibly large amount of data, exponential in the number of microscopic parameters.

Graph mining tasks arise from many different application domains, ranging from social networks, transportation, E-commerce, etc., which have been receiving great attention from the theoretical and algorithm design communities in recent years, and there has been some pioneering work using the hotly researched reinforcement learning (RL) techniques to address graph data mining tasks. However, these graph mining algorithms and RL models are dispersed in different research areas, which makes it hard to compare different algorithms with each other. In this survey, we provide a comprehensive overview of RL models and graph mining and generalize these algorithms to Graph Reinforcement Learning (GRL) as a unified formulation. We further discuss the applications of GRL methods across various domains and summarize the method description, open-source codes, and benchmark datasets of GRL methods. Finally, we propose possible important directions and challenges to be solved in the future. This is the latest work on a comprehensive survey of GRL literature, and this work provides a global view for researchers as well as a learning resource for researchers outside the domain. In addition, we create an online open-source for both interested researchers who want to enter this rapidly developing domain and experts who would like to compare GRL methods.

Graph Convolutional Networks (GCNs) have been widely applied in various fields due to their significant power on processing graph-structured data. Typical GCN and its variants work under a homophily assumption (i.e., nodes with same class are prone to connect to each other), while ignoring the heterophily which exists in many real-world networks (i.e., nodes with different classes tend to form edges). Existing methods deal with heterophily by mainly aggregating higher-order neighborhoods or combing the immediate representations, which leads to noise and irrelevant information in the result. But these methods did not change the propagation mechanism which works under homophily assumption (that is a fundamental part of GCNs). This makes it difficult to distinguish the representation of nodes from different classes. To address this problem, in this paper we design a novel propagation mechanism, which can automatically change the propagation and aggregation process according to homophily or heterophily between node pairs. To adaptively learn the propagation process, we introduce two measurements of homophily degree between node pairs, which is learned based on topological and attribute information, respectively. Then we incorporate the learnable homophily degree into the graph convolution framework, which is trained in an end-to-end schema, enabling it to go beyond the assumption of homophily. More importantly, we theoretically prove that our model can constrain the similarity of representations between nodes according to their homophily degree. Experiments on seven real-world datasets demonstrate that this new approach outperforms the state-of-the-art methods under heterophily or low homophily, and gains competitive performance under homophily.

Fast developing artificial intelligence (AI) technology has enabled various applied systems deployed in the real world, impacting people's everyday lives. However, many current AI systems were found vulnerable to imperceptible attacks, biased against underrepresented groups, lacking in user privacy protection, etc., which not only degrades user experience but erodes the society's trust in all AI systems. In this review, we strive to provide AI practitioners a comprehensive guide towards building trustworthy AI systems. We first introduce the theoretical framework of important aspects of AI trustworthiness, including robustness, generalization, explainability, transparency, reproducibility, fairness, privacy preservation, alignment with human values, and accountability. We then survey leading approaches in these aspects in the industry. To unify the current fragmented approaches towards trustworthy AI, we propose a systematic approach that considers the entire lifecycle of AI systems, ranging from data acquisition to model development, to development and deployment, finally to continuous monitoring and governance. In this framework, we offer concrete action items to practitioners and societal stakeholders (e.g., researchers and regulators) to improve AI trustworthiness. Finally, we identify key opportunities and challenges in the future development of trustworthy AI systems, where we identify the need for paradigm shift towards comprehensive trustworthy AI systems.

Data in Knowledge Graphs often represents part of the current state of the real world. Thus, to stay up-to-date the graph data needs to be updated frequently. To utilize information from Knowledge Graphs, many state-of-the-art machine learning approaches use embedding techniques. These techniques typically compute an embedding, i.e., vector representations of the nodes as input for the main machine learning algorithm. If a graph update occurs later on -- specifically when nodes are added or removed -- the training has to be done all over again. This is undesirable, because of the time it takes and also because downstream models which were trained with these embeddings have to be retrained if they change significantly. In this paper, we investigate embedding updates that do not require full retraining and evaluate them in combination with various embedding models on real dynamic Knowledge Graphs covering multiple use cases. We study approaches that place newly appearing nodes optimally according to local information, but notice that this does not work well. However, we find that if we continue the training of the old embedding, interleaved with epochs during which we only optimize for the added and removed parts, we obtain good results in terms of typical metrics used in link prediction. This performance is obtained much faster than with a complete retraining and hence makes it possible to maintain embeddings for dynamic Knowledge Graphs.

The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer vision, playing Go, or protein folding -- are in fact feasible with appropriate computational scale. Remarkably, the essence of deep learning is built from two simple algorithmic principles: first, the notion of representation or feature learning, whereby adapted, often hierarchical, features capture the appropriate notion of regularity for each task, and second, learning by local gradient-descent type methods, typically implemented as backpropagation. While learning generic functions in high dimensions is a cursed estimation problem, most tasks of interest are not generic, and come with essential pre-defined regularities arising from the underlying low-dimensionality and structure of the physical world. This text is concerned with exposing these regularities through unified geometric principles that can be applied throughout a wide spectrum of applications. Such a 'geometric unification' endeavour, in the spirit of Felix Klein's Erlangen Program, serves a dual purpose: on one hand, it provides a common mathematical framework to study the most successful neural network architectures, such as CNNs, RNNs, GNNs, and Transformers. On the other hand, it gives a constructive procedure to incorporate prior physical knowledge into neural architectures and provide principled way to build future architectures yet to be invented.

Modeling multivariate time series has long been a subject that has attracted researchers from a diverse range of fields including economics, finance, and traffic. A basic assumption behind multivariate time series forecasting is that its variables depend on one another but, upon looking closely, it is fair to say that existing methods fail to fully exploit latent spatial dependencies between pairs of variables. In recent years, meanwhile, graph neural networks (GNNs) have shown high capability in handling relational dependencies. GNNs require well-defined graph structures for information propagation which means they cannot be applied directly for multivariate time series where the dependencies are not known in advance. In this paper, we propose a general graph neural network framework designed specifically for multivariate time series data. Our approach automatically extracts the uni-directed relations among variables through a graph learning module, into which external knowledge like variable attributes can be easily integrated. A novel mix-hop propagation layer and a dilated inception layer are further proposed to capture the spatial and temporal dependencies within the time series. The graph learning, graph convolution, and temporal convolution modules are jointly learned in an end-to-end framework. Experimental results show that our proposed model outperforms the state-of-the-art baseline methods on 3 of 4 benchmark datasets and achieves on-par performance with other approaches on two traffic datasets which provide extra structural information.