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Inferring the parameters of a stochastic model based on experimental observations is central to the scientific method. A particularly challenging setting is when the model is strongly indeterminate, i.e. when distinct sets of parameters yield identical observations. This arises in many practical situations, such as when inferring the distance and power of a radio source (is the source close and weak or far and strong?) or when estimating the amplifier gain and underlying brain activity of an electrophysiological experiment. In this work, we present hierarchical neural posterior estimation (HNPE), a novel method for cracking such indeterminacy by exploiting additional information conveyed by an auxiliary set of observations sharing global parameters. Our method extends recent developments in simulation-based inference (SBI) based on normalizing flows to Bayesian hierarchical models. We validate quantitatively our proposal on a motivating example amenable to analytical solutions and then apply it to invert a well known non-linear model from computational neuroscience, using both simulated and real EEG data.

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Moment methods are an important means of density estimation, but they are generally strongly dependent on the choice of feasible functions, which severely affects the performance. We propose a non-classical parameterization for density estimation using the sample moments, which does not require the choice of such functions. The parameterization is induced by the Kullback-Leibler distance, and the solution of it, which is proved to exist and be unique subject to simple prior that does not depend on data, can be obtained by convex optimization. Simulation results show the performance of the proposed estimator in estimating multi-modal densities which are mixtures of different types of functions.

The discrepant posterior phenomenon (DPP) is a counter-intuitive phenomenon that can frequently occur in a Bayesian analysis of multivariate parameters. It refers to the phenomenon that a parameter estimate based on a posterior is more extreme than both of those inferred based on either the prior or the likelihood alone. Inferential claims that exhibit DPP defy the common intuition that the posterior is a prior-data compromise, and the phenomenon can be surprisingly ubiquitous in well-behaved Bayesian models. In this paper we revisit this phenomenon and, using point estimation as an example, derive conditions under which the DPP occurs in Bayesian models with exponential quadratic likelihoods and conjugate multivariate Gaussian priors. The family of exponential quadratic likelihood models includes Gaussian models and those models with local asymptotic normality property. We provide an intuitive geometric interpretation of the phenomenon and show that there exists a nontrivial space of marginal directions such that the DPP occurs. We further relate the phenomenon to the Simpson's paradox and discover their deep-rooted connection that is associated with marginalization. We also draw connections with Bayesian computational algorithms when difficult geometry exists. Our discovery demonstrates that DPP is more prevalent than previously understood and anticipated. Theoretical results are complemented by numerical illustrations. Scenarios covered in this study have implications for parameterization, sensitivity analysis, and prior choice for Bayesian modeling.

The goal of the state estimation (SE) algorithm is to estimate complex bus voltages as state variables based on the available set of measurements in the power system. Because phasor measurement units (PMUs) are increasingly being used in transmission power systems, there is a need for a fast SE solver that can take advantage of PMU high sampling rates. This paper proposes training a graph neural network (GNN) to learn the estimates given the PMU voltage and current measurements as inputs, with the intent of obtaining fast and accurate predictions during the evaluation phase. GNN is trained using synthetic datasets, created by randomly sampling sets of measurements in the power system and labelling them with a solution obtained using a linear SE with PMUs solver. The presented results display the accuracy of GNN predictions in various test scenarios and tackle the sensitivity of the predictions to the missing input data.

In this work, we explore the approximation capability of deep Rectified Quadratic Unit neural networks for H\"older-regular functions, with respect to the uniform norm. We find that theoretical approximation heavily depends on the selected activation function in the neural network.

Transformers are state-of-the-art in a wide range of NLP tasks and have also been applied to many real-world products. Understanding the reliability and certainty of transformer model predictions is crucial for building trustable machine learning applications, e.g., medical diagnosis. Although many recent transformer extensions have been proposed, the study of the uncertainty estimation of transformer models is under-explored. In this work, we propose a novel way to enable transformers to have the capability of uncertainty estimation and, meanwhile, retain the original predictive performance. This is achieved by learning a hierarchical stochastic self-attention that attends to values and a set of learnable centroids, respectively. Then new attention heads are formed with a mixture of sampled centroids using the Gumbel-Softmax trick. We theoretically show that the self-attention approximation by sampling from a Gumbel distribution is upper bounded. We empirically evaluate our model on two text classification tasks with both in-domain (ID) and out-of-domain (OOD) datasets. The experimental results demonstrate that our approach: (1) achieves the best predictive performance and uncertainty trade-off among compared methods; (2) exhibits very competitive (in most cases, improved) predictive performance on ID datasets; (3) is on par with Monte Carlo dropout and ensemble methods in uncertainty estimation on OOD datasets.

The posterior over Bayesian neural network (BNN) parameters is extremely high-dimensional and non-convex. For computational reasons, researchers approximate this posterior using inexpensive mini-batch methods such as mean-field variational inference or stochastic-gradient Markov chain Monte Carlo (SGMCMC). To investigate foundational questions in Bayesian deep learning, we instead use full-batch Hamiltonian Monte Carlo (HMC) on modern architectures. We show that (1) BNNs can achieve significant performance gains over standard training and deep ensembles; (2) a single long HMC chain can provide a comparable representation of the posterior to multiple shorter chains; (3) in contrast to recent studies, we find posterior tempering is not needed for near-optimal performance, with little evidence for a "cold posterior" effect, which we show is largely an artifact of data augmentation; (4) BMA performance is robust to the choice of prior scale, and relatively similar for diagonal Gaussian, mixture of Gaussian, and logistic priors; (5) Bayesian neural networks show surprisingly poor generalization under domain shift; (6) while cheaper alternatives such as deep ensembles and SGMCMC methods can provide good generalization, they provide distinct predictive distributions from HMC. Notably, deep ensemble predictive distributions are similarly close to HMC as standard SGLD, and closer than standard variational inference.

Message passing Graph Neural Networks (GNNs) provide a powerful modeling framework for relational data. However, the expressive power of existing GNNs is upper-bounded by the 1-Weisfeiler-Lehman (1-WL) graph isomorphism test, which means GNNs that are not able to predict node clustering coefficients and shortest path distances, and cannot differentiate between different d-regular graphs. Here we develop a class of message passing GNNs, named Identity-aware Graph Neural Networks (ID-GNNs), with greater expressive power than the 1-WL test. ID-GNN offers a minimal but powerful solution to limitations of existing GNNs. ID-GNN extends existing GNN architectures by inductively considering nodes' identities during message passing. To embed a given node, ID-GNN first extracts the ego network centered at the node, then conducts rounds of heterogeneous message passing, where different sets of parameters are applied to the center node than to other surrounding nodes in the ego network. We further propose a simplified but faster version of ID-GNN that injects node identity information as augmented node features. Altogether, both versions of ID-GNN represent general extensions of message passing GNNs, where experiments show that transforming existing GNNs to ID-GNNs yields on average 40% accuracy improvement on challenging node, edge, and graph property prediction tasks; 3% accuracy improvement on node and graph classification benchmarks; and 15% ROC AUC improvement on real-world link prediction tasks. Additionally, ID-GNNs demonstrate improved or comparable performance over other task-specific graph networks.

We study the detection of propagandistic text fragments in news articles. Instead of merely learning from input-output datapoints in training data, we introduce an approach to inject declarative knowledge of fine-grained propaganda techniques. We leverage declarative knowledge expressed in both natural language and first-order logic. The former refers to the literal definition of each propaganda technique, which is utilized to get class representations for regularizing the model parameters. The latter refers to logical consistency between coarse- and fine- grained predictions, which is used to regularize the training process with propositional Boolean expressions. We conduct experiments on Propaganda Techniques Corpus, a large manually annotated dataset for fine-grained propaganda detection. Experiments show that our method achieves superior performance, demonstrating that injecting declarative knowledge expressed in both natural language and first-order logic can help the model to make more accurate predictions.

Knowledge graph reasoning, which aims at predicting the missing facts through reasoning with the observed facts, is critical to many applications. Such a problem has been widely explored by traditional logic rule-based approaches and recent knowledge graph embedding methods. A principled logic rule-based approach is the Markov Logic Network (MLN), which is able to leverage domain knowledge with first-order logic and meanwhile handle their uncertainty. However, the inference of MLNs is usually very difficult due to the complicated graph structures. Different from MLNs, knowledge graph embedding methods (e.g. TransE, DistMult) learn effective entity and relation embeddings for reasoning, which are much more effective and efficient. However, they are unable to leverage domain knowledge. In this paper, we propose the probabilistic Logic Neural Network (pLogicNet), which combines the advantages of both methods. A pLogicNet defines the joint distribution of all possible triplets by using a Markov logic network with first-order logic, which can be efficiently optimized with the variational EM algorithm. In the E-step, a knowledge graph embedding model is used for inferring the missing triplets, while in the M-step, the weights of logic rules are updated based on both the observed and predicted triplets. Experiments on multiple knowledge graphs prove the effectiveness of pLogicNet over many competitive baselines.

The task of multi-person human pose estimation in natural scenes is quite challenging. Existing methods include both top-down and bottom-up approaches. The main advantage of bottom-up methods is its excellent tradeoff between estimation accuracy and computational cost. We follow this path and aim to design smaller, faster, and more accurate neural networks for the regression of keypoints and limb association vectors. These two regression tasks are naturally dependent on each other. In this work, we propose a dual-path network specially designed for multi-person human pose estimation, and compare our performance with the openpose network in aspects of model size, forward speed, and estimation accuracy.

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