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Conditional neural processes (CNPs; Garnelo et al., 2018a) are attractive meta-learning models which produce well-calibrated predictions and are trainable via a simple maximum likelihood procedure. Although CNPs have many advantages, they are unable to model dependencies in their predictions. Various works propose solutions to this, but these come at the cost of either requiring approximate inference or being limited to Gaussian predictions. In this work, we instead propose to change how CNPs are deployed at test time, without any modifications to the model or training procedure. Instead of making predictions independently for every target point, we autoregressively define a joint predictive distribution using the chain rule of probability, taking inspiration from the neural autoregressive density estimator (NADE) literature. We show that this simple procedure allows factorised Gaussian CNPs to model highly dependent, non-Gaussian predictive distributions. Perhaps surprisingly, in an extensive range of tasks with synthetic and real data, we show that CNPs in autoregressive (AR) mode not only significantly outperform non-AR CNPs, but are also competitive with more sophisticated models that are significantly more computationally expensive and challenging to train. This performance is remarkable given that AR CNPs are not trained to model joint dependencies. Our work provides an example of how ideas from neural distribution estimation can benefit neural processes, and motivates research into the AR deployment of other neural process models.

In recent years there has been great progress in the use of machine learning algorithms to develop interatomic potential models. Machine-learned potential models are typically orders of magnitude faster than density functional theory but also orders of magnitude slower than physics-derived models such as the embedded atom method. In our previous work, we used symbolic regression to develop fast, accurate and transferrable interatomic potential models for copper with novel functional forms that resemble those of the embedded atom method. To determine the extent to which the success of these forms was specific to copper, here we explore the generalizability of these models to other face-centered cubic transition metals and analyze their out-of-sample performance on several material properties. We found that these forms work particularly well on elements that are chemically similar to copper. When compared to optimized Sutton-Chen models, which have similar complexity, the functional forms discovered using symbolic regression perform better across all elements considered except gold where they have a similar performance. They perform similarly to a moderately more complex embedded atom form on properties on which they were trained, and they are more accurate on average on other properties. We attribute this improved generalized accuracy to the relative simplicity of the models discovered using symbolic regression. The genetic programming models are found to outperform other models from the literature about 50% of the time in a variety of property predictions, with about 1/10th the model complexity on average. We discuss the implications of these results to the broader application of symbolic regression to the development of new potentials and highlight how models discovered for one element can be used to seed new searches for different elements.

Deep neural networks (DNNs) have greatly impacted numerous fields over the past decade. Yet despite exhibiting superb performance over many problems, their black-box nature still poses a significant challenge with respect to explainability. Indeed, explainable artificial intelligence (XAI) is crucial in several fields, wherein the answer alone -- sans a reasoning of how said answer was derived -- is of little value. This paper uncovers a troubling property of explanation methods for image-based DNNs: by making small visual changes to the input image -- hardly influencing the network's output -- we demonstrate how explanations may be arbitrarily manipulated through the use of evolution strategies. Our novel algorithm, AttaXAI, a model-agnostic, adversarial attack on XAI algorithms, only requires access to the output logits of a classifier and to the explanation map; these weak assumptions render our approach highly useful where real-world models and data are concerned. We compare our method's performance on two benchmark datasets -- CIFAR100 and ImageNet -- using four different pretrained deep-learning models: VGG16-CIFAR100, VGG16-ImageNet, MobileNet-CIFAR100, and Inception-v3-ImageNet. We find that the XAI methods can be manipulated without the use of gradients or other model internals. Our novel algorithm is successfully able to manipulate an image in a manner imperceptible to the human eye, such that the XAI method outputs a specific explanation map. To our knowledge, this is the first such method in a black-box setting, and we believe it has significant value where explainability is desired, required, or legally mandatory.

The neural network has become an integral part of modern software systems. However, they still suffer from various problems, in particular, vulnerability to adversarial attacks. In this work, we present a novel program reasoning framework for neural-network verification, which we refer to as symbolic reasoning. The key components of our framework are the use of the symbolic domain and the quadratic relation. The symbolic domain has very flexible semantics, and the quadratic relation is quite expressive. They allow us to encode many verification problems for neural networks as quadratic programs. Our scheme then relaxes the quadratic programs to semidefinite programs, which can be efficiently solved. This framework allows us to verify various neural-network properties under different scenarios, especially those that appear challenging for non-symbolic domains. Moreover, it introduces new representations and perspectives for the verification tasks. We believe that our framework can bring new theoretical insights and practical tools to verification problems for neural networks.

Reinforcement learning has been applied in operation research and has shown promise in solving large combinatorial optimization problems. However, existing works focus on developing neural network architectures for certain problems. These works lack the flexibility to incorporate recent advances in reinforcement learning, as well as the flexibility of customizing model architectures for operation research problems. In this work, we analyze the end-to-end autoregressive models for vehicle routing problems and show that these models can benefit from the recent advances in reinforcement learning with a careful re-implementation of the model architecture. In particular, we re-implemented the Attention Model and trained it with Proximal Policy Optimization (PPO) in CleanRL, showing at least 8 times speed up in training time. We hereby introduce RLOR, a flexible framework for Deep Reinforcement Learning for Operation Research. We believe that a flexible framework is key to developing deep reinforcement learning models for operation research problems. The code of our work is publicly available at //github.com/cpwan/RLOR.

We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.

Graph Neural Networks (GNN) has demonstrated the superior performance in many challenging applications, including the few-shot learning tasks. Despite its powerful capacity to learn and generalize from few samples, GNN usually suffers from severe over-fitting and over-smoothing as the model becomes deep, which limit the model scalability. In this work, we propose a novel Attentive GNN to tackle these challenges, by incorporating a triple-attention mechanism, \ie node self-attention, neighborhood attention, and layer memory attention. We explain why the proposed attentive modules can improve GNN for few-shot learning with theoretical analysis and illustrations. Extensive experiments show that the proposed Attentive GNN outperforms the state-of-the-art GNN-based methods for few-shot learning over the mini-ImageNet and Tiered-ImageNet datasets, with both inductive and transductive settings.

Deep convolutional neural networks (CNNs) have recently achieved great success in many visual recognition tasks. However, existing deep neural network models are computationally expensive and memory intensive, hindering their deployment in devices with low memory resources or in applications with strict latency requirements. Therefore, a natural thought is to perform model compression and acceleration in deep networks without significantly decreasing the model performance. During the past few years, tremendous progress has been made in this area. In this paper, we survey the recent advanced techniques for compacting and accelerating CNNs model developed. These techniques are roughly categorized into four schemes: parameter pruning and sharing, low-rank factorization, transferred/compact convolutional filters, and knowledge distillation. Methods of parameter pruning and sharing will be described at the beginning, after that the other techniques will be introduced. For each scheme, we provide insightful analysis regarding the performance, related applications, advantages, and drawbacks etc. Then we will go through a few very recent additional successful methods, for example, dynamic capacity networks and stochastic depths networks. After that, we survey the evaluation matrix, the main datasets used for evaluating the model performance and recent benchmarking efforts. Finally, we conclude this paper, discuss remaining challenges and possible directions on this topic.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.