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Information of interest can often only be extracted from data by model fitting. When the functional form of such a model can not be deduced from first principles, one has to make a choice between different possible models. A common approach in such cases is to minimise the information loss in the model by trying to reduce the number of fit variables (or the model flexibility, respectively) as much as possible while still yielding an acceptable fit to the data. Model selection via the Akaike Information Criterion (AIC) provides such an implementation of Occam's razor. We argue that the same principles can be applied to optimise the penalty-strength of a penalised maximum-likelihood model. However, while in typical applications AIC is used to choose from a finite, discrete set of maximum-likelihood models the penalty optimisation requires to select out of a continuum of candidate models and these models violate the maximum-likelihood condition. We derive a generalised information criterion AICp that encompasses this case. It naturally involves the concept of effective free parameters which is very flexible and can be applied to any model, be it linear or non-linear, parametric or non-parametric, and with or without constraint equations on the parameters. We show that the generalised AICp allows an optimisation of any penalty-strength without the need of separate Monte-Carlo simulations. As an example application, we discuss the optimisation of the smoothing in non-parametric models which has many applications in astrophysics, like in dynamical modeling, spectral fitting or gravitational lensing.

Even though machine learning algorithms already play a significant role in data science, many current methods pose unrealistic assumptions on input data. The application of such methods is difficult due to incompatible data formats, or heterogeneous, hierarchical or entirely missing data fragments in the dataset. As a solution, we propose a versatile, unified framework called `HMill' for sample representation, model definition and training. We review in depth a multi-instance paradigm for machine learning that the framework builds on and extends. To theoretically justify the design of key components of HMill, we show an extension of the universal approximation theorem to the set of all functions realized by models implemented in the framework. The text also contains a detailed discussion on technicalities and performance improvements in our implementation, which is published for download under the MIT License. The main asset of the framework is its flexibility, which makes modelling of diverse real-world data sources with the same tool possible. Additionally to the standard setting in which a set of attributes is observed for each object individually, we explain how message-passing inference in graphs that represent whole systems of objects can be implemented in the framework. To support our claims, we solve three different problems from the cybersecurity domain using the framework. The first use case concerns IoT device identification from raw network observations. In the second problem, we study how malicious binary files can be classified using a snapshot of the operating system represented as a directed graph. The last provided example is a task of domain blacklist extension through modelling interactions between entities in the network. In all three problems, the solution based on the proposed framework achieves performance comparable to specialized approaches.

Many modern deep-learning techniques do not work without enormous datasets. At the same time, several fields demand methods working in scarcity of data. This problem is even more complex when the samples have varying structures, as in the case of graphs. Graph representation learning techniques have recently proven successful in a variety of domains. Nevertheless, the employed architectures perform miserably when faced with data scarcity. On the other hand, few-shot learning allows employing modern deep learning models in scarce data regimes without waiving their effectiveness. In this work, we tackle the problem of few-shot graph classification, showing that equipping a simple distance metric learning baseline with a state-of-the-art graph embedder allows to obtain competitive results on the task.While the simplicity of the architecture is enough to outperform more complex ones, it also allows straightforward additions. To this end, we show that additional improvements may be obtained by encouraging a task-conditioned embedding space. Finally, we propose a MixUp-based online data augmentation technique acting in the latent space and show its effectiveness on the task.

Recently, Graph Neural Networks (GNNs) have been applied for scheduling jobs over clusters, achieving better performance than hand-crafted heuristics. Despite their impressive performance, concerns remain over whether these GNN-based job schedulers meet users' expectations about other important properties, such as strategy-proofness, sharing incentive, and stability. In this work, we consider formal verification of GNN-based job schedulers. We address several domain-specific challenges such as networks that are deeper and specifications that are richer than those encountered when verifying image and NLP classifiers. We develop vegas, the first general framework for verifying both single-step and multi-step properties of these schedulers based on carefully designed algorithms that combine abstractions, refinements, solvers, and proof transfer. Our experimental results show that vegas achieves significant speed-up when verifying important properties of a state-of-the-art GNN-based scheduler compared to previous methods.

Many future technologies rely on neural networks, but verifying the correctness of their behavior remains a major challenge. It is known that neural networks can be fragile in the presence of even small input perturbations, yielding unpredictable outputs. The verification of neural networks is therefore vital to their adoption, and a number of approaches have been proposed in recent years. In this paper we focus on semidefinite programming (SDP) based techniques for neural network verification, which are particularly attractive because they can encode expressive behaviors while ensuring a polynomial time decision. Our starting point is the DeepSDP framework proposed by Fazlyab et al, which uses quadratic constraints to abstract the verification problem into a large-scale SDP. When the size of the neural network grows, however, solving this SDP quickly becomes intractable. Our key observation is that by leveraging chordal sparsity and specific parametrizations of DeepSDP, we can decompose the primary computational bottleneck of DeepSDP -- a large linear matrix inequality (LMI) -- into an equivalent collection of smaller LMIs. Our parametrization admits a tunable parameter, allowing us to trade-off efficiency and accuracy in the verification procedure. We call our formulation Chordal-DeepSDP, and provide experimental evaluation to show that it can: (1) effectively increase accuracy with the tunable parameter and (2) outperform DeepSDP on deeper networks.

High-tech giants and start-ups are investing in drone technologies to provide urban air delivery service, which is expected to solve the last-mile problem and mitigate road traffic congestion. However, air delivery service will not scale up without proper traffic management for drones in dense urban environment. Currently, a range of Concepts of Operations (ConOps) for unmanned aircraft system traffic management (UTM) are being proposed and evaluated by researchers, operators, and regulators. Among these, the tube-based (or corridor-based) ConOps has emerged in operations in some regions of the world for drone deliveries and is expected to continue serving certain scenarios that with dense and complex airspace and requires centralized control in the future. Towards the tube-based ConOps, we develop a route network planning method to design routes (tubes) in a complex urban environment in this paper. In this method, we propose a priority structure to decouple the network planning problem, which is NP-hard, into single-path planning problems. We also introduce a novel space cost function to enable the design of dense and aligned routes in a network. The proposed method is tested on various scenarios and compared with other state-of-the-art methods. Results show that our method can generate near-optimal route networks with significant computational time-savings.

Autonomous driving has achieved a significant milestone in research and development over the last decade. There is increasing interest in the field as the deployment of self-operating vehicles on roads promises safer and more ecologically friendly transportation systems. With the rise of computationally powerful artificial intelligence (AI) techniques, autonomous vehicles can sense their environment with high precision, make safe real-time decisions, and operate more reliably without human interventions. However, intelligent decision-making in autonomous cars is not generally understandable by humans in the current state of the art, and such deficiency hinders this technology from being socially acceptable. Hence, aside from making safe real-time decisions, the AI systems of autonomous vehicles also need to explain how these decisions are constructed in order to be regulatory compliant across many jurisdictions. Our study sheds a comprehensive light on developing explainable artificial intelligence (XAI) approaches for autonomous vehicles. In particular, we make the following contributions. First, we provide a thorough overview of the present gaps with respect to explanations in the state-of-the-art autonomous vehicle industry. We then show the taxonomy of explanations and explanation receivers in this field. Thirdly, we propose a framework for an architecture of end-to-end autonomous driving systems and justify the role of XAI in both debugging and regulating such systems. Finally, as future research directions, we provide a field guide on XAI approaches for autonomous driving that can improve operational safety and transparency towards achieving public approval by regulators, manufacturers, and all engaged stakeholders.

Transfer learning aims at improving the performance of target learners on target domains by transferring the knowledge contained in different but related source domains. In this way, the dependence on a large number of target domain data can be reduced for constructing target learners. Due to the wide application prospects, transfer learning has become a popular and promising area in machine learning. Although there are already some valuable and impressive surveys on transfer learning, these surveys introduce approaches in a relatively isolated way and lack the recent advances in transfer learning. As the rapid expansion of the transfer learning area, it is both necessary and challenging to comprehensively review the relevant studies. This survey attempts to connect and systematize the existing transfer learning researches, as well as to summarize and interpret the mechanisms and the strategies in a comprehensive way, which may help readers have a better understanding of the current research status and ideas. Different from previous surveys, this survey paper reviews over forty representative transfer learning approaches from the perspectives of data and model. The applications of transfer learning are also briefly introduced. In order to show the performance of different transfer learning models, twenty representative transfer learning models are used for experiments. The models are performed on three different datasets, i.e., Amazon Reviews, Reuters-21578, and Office-31. And the experimental results demonstrate the importance of selecting appropriate transfer learning models for different applications in practice.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis.