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To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have demonstrated ability to predict various properties of materials with the level of accuracy similar to explicit calculation of quantum mechanical theories, but with significantly reduced run time and computational resources. Within ML, graph neural networks have emerged as an important algorithm within the field of machine learning, since they are capable of predicting accurately a wide range of important physical, chemical and electronic properties due to their higher learning ability based on the graph representation of material and molecular descriptors through the aggregation of information embedded within the graph. In parallel with the development of state of the art classical machine learning applications, the fusion of quantum computing and machine learning have created a new paradigm where classical machine learning model can be augmented with quantum layers which are able to encode high dimensional data more efficiently. Leveraging the structure of existing algorithms, we developed a unique and novel gradient free hybrid quantum classical convoluted graph neural network (HyQCGNN) to predict formation energies of perovskite materials. The performance of our hybrid statistical model is competitive with the results obtained purely from a classical convoluted graph neural network, and other classical machine learning algorithms, such as XGBoost. Consequently, our study suggests a new pathway to explore how quantum feature encoding and parametric quantum circuits can yield drastic improvements of complex ML algorithm like graph neural network.

Instrumental variables (IVs) are a popular and powerful tool for estimating causal effects in the presence of unobserved confounding. However, classical approaches rely on strong assumptions such as the $\textit{exclusion criterion}$, which states that instrumental effects must be entirely mediated by treatments. This assumption often fails in practice. When IV methods are improperly applied to data that do not meet the exclusion criterion, estimated causal effects may be badly biased. In this work, we propose a novel solution that provides $\textit{partial}$ identification in linear systems given a set of $\textit{leaky instruments}$, which are allowed to violate the exclusion criterion to some limited degree. We derive a convex optimization objective that provides provably sharp bounds on the average treatment effect under some common forms of information leakage, and implement inference procedures to quantify the uncertainty of resulting estimates. We demonstrate our method in a set of experiments with simulated data, where it performs favorably against the state of the art. An accompanying $\texttt{R}$ package, $\texttt{leakyIV}$, is available from $\texttt{CRAN}$.

Matrix-vector multiplication forms the basis of many iterative solution algorithms and as such is an important algorithm also for hierarchical matrices. However, due to its low computational intensity, its performance is typically limited by the available memory bandwidth. By optimizing the storage representation of the data within such matrices, this limitation can be lifted and the performance increased. This applies not only to hierarchical matrices but for also for other low-rank approximation schemes, e.g. block low-rank matrices.

Subgraph representation learning has emerged as an important problem, but it is by default approached with specialized graph neural networks on a large global graph. These models demand extensive memory and computational resources but challenge modeling hierarchical structures of subgraphs. In this paper, we propose Subgraph-To-Node (S2N) translation, a novel formulation for learning representations of subgraphs. Specifically, given a set of subgraphs in the global graph, we construct a new graph by coarsely transforming subgraphs into nodes. Demonstrating both theoretical and empirical evidence, S2N not only significantly reduces memory and computational costs compared to state-of-the-art models but also outperforms them by capturing both local and global structures of the subgraph. By leveraging graph coarsening methods, our method outperforms baselines even in a data-scarce setting with insufficient subgraphs. Our experiments on eight benchmarks demonstrate that fined-tuned models with S2N translation can process 183 -- 711 times more subgraph samples than state-of-the-art models at a better or similar performance level.

Of all the vector fields surrounding the minima of recurrent learning setups, the gradient field with its exploding and vanishing updates appears a poor choice for optimization, offering little beyond efficient computability. We seek to improve this suboptimal practice in the context of physics simulations, where backpropagating feedback through many unrolled time steps is considered crucial to acquiring temporally coherent behavior. The alternative vector field we propose follows from two principles: physics simulators, unlike neural networks, have a balanced gradient flow, and certain modifications to the backpropagation pass leave the positions of the original minima unchanged. As any modification of backpropagation decouples forward and backward pass, the rotation-free character of the gradient field is lost. Therefore, we discuss the negative implications of using such a rotational vector field for optimization and how to counteract them. Our final procedure is easily implementable via a sequence of gradient stopping and component-wise comparison operations, which do not negatively affect scalability. Our experiments on three control problems show that especially as we increase the complexity of each task, the unbalanced updates from the gradient can no longer provide the precise control signals necessary while our method still solves the tasks. Our code can be found at //github.com/tum-pbs/StableBPTT.

Model slicing is a useful technique for identifying a subset of a larger model that is relevant to fulfilling a given requirement. Notable applications of slicing include reducing inspection effort when checking design adequacy to meet requirements of interest and when conducting change impact analysis. In this paper, we present a method based on large language models (LLMs) for extracting model slices from graphical Simulink models. Our approach converts a Simulink model into a textual representation, uses an LLM to identify the necessary Simulink blocks for satisfying a specific requirement, and constructs a sound model slice that incorporates the blocks identified by the LLM. We explore how different levels of granularity (verbosity) in transforming Simulink models into textual representations, as well as the strategy used to prompt the LLM, impact the accuracy of the generated slices. Our preliminary findings suggest that prompts created by textual representations that retain the syntax and semantics of Simulink blocks while omitting visual rendering information of Simulink models yield the most accurate slices. Furthermore, the chain-of-thought and zero-shot prompting strategies result in the largest number of accurate model slices produced by our approach.

Graphs are used widely to model complex systems, and detecting anomalies in a graph is an important task in the analysis of complex systems. Graph anomalies are patterns in a graph that do not conform to normal patterns expected of the attributes and/or structures of the graph. In recent years, graph neural networks (GNNs) have been studied extensively and have successfully performed difficult machine learning tasks in node classification, link prediction, and graph classification thanks to the highly expressive capability via message passing in effectively learning graph representations. To solve the graph anomaly detection problem, GNN-based methods leverage information about the graph attributes (or features) and/or structures to learn to score anomalies appropriately. In this survey, we review the recent advances made in detecting graph anomalies using GNN models. Specifically, we summarize GNN-based methods according to the graph type (i.e., static and dynamic), the anomaly type (i.e., node, edge, subgraph, and whole graph), and the network architecture (e.g., graph autoencoder, graph convolutional network). To the best of our knowledge, this survey is the first comprehensive review of graph anomaly detection methods based on GNNs.

Causality can be described in terms of a structural causal model (SCM) that carries information on the variables of interest and their mechanistic relations. For most processes of interest the underlying SCM will only be partially observable, thus causal inference tries to leverage any exposed information. Graph neural networks (GNN) as universal approximators on structured input pose a viable candidate for causal learning, suggesting a tighter integration with SCM. To this effect we present a theoretical analysis from first principles that establishes a novel connection between GNN and SCM while providing an extended view on general neural-causal models. We then establish a new model class for GNN-based causal inference that is necessary and sufficient for causal effect identification. Our empirical illustration on simulations and standard benchmarks validate our theoretical proofs.

Triple extraction is an essential task in information extraction for natural language processing and knowledge graph construction. In this paper, we revisit the end-to-end triple extraction task for sequence generation. Since generative triple extraction may struggle to capture long-term dependencies and generate unfaithful triples, we introduce a novel model, contrastive triple extraction with a generative transformer. Specifically, we introduce a single shared transformer module for encoder-decoder-based generation. To generate faithful results, we propose a novel triplet contrastive training object. Moreover, we introduce two mechanisms to further improve model performance (i.e., batch-wise dynamic attention-masking and triple-wise calibration). Experimental results on three datasets (i.e., NYT, WebNLG, and MIE) show that our approach achieves better performance than that of baselines.

It is important to detect anomalous inputs when deploying machine learning systems. The use of larger and more complex inputs in deep learning magnifies the difficulty of distinguishing between anomalous and in-distribution examples. At the same time, diverse image and text data are available in enormous quantities. We propose leveraging these data to improve deep anomaly detection by training anomaly detectors against an auxiliary dataset of outliers, an approach we call Outlier Exposure (OE). This enables anomaly detectors to generalize and detect unseen anomalies. In extensive experiments on natural language processing and small- and large-scale vision tasks, we find that Outlier Exposure significantly improves detection performance. We also observe that cutting-edge generative models trained on CIFAR-10 may assign higher likelihoods to SVHN images than to CIFAR-10 images; we use OE to mitigate this issue. We also analyze the flexibility and robustness of Outlier Exposure, and identify characteristics of the auxiliary dataset that improve performance.