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Learning decompositions of expensive-to-evaluate black-box functions promises to scale Bayesian optimisation (BO) to high-dimensional problems. However, the success of these techniques depends on finding proper decompositions that accurately represent the black-box. While previous works learn those decompositions based on data, we investigate data-independent decomposition sampling rules in this paper. We find that data-driven learners of decompositions can be easily misled towards local decompositions that do not hold globally across the search space. Then, we formally show that a random tree-based decomposition sampler exhibits favourable theoretical guarantees that effectively trade off maximal information gain and functional mismatch between the actual black-box and its surrogate as provided by the decomposition. Those results motivate the development of the random decomposition upper-confidence bound algorithm (RDUCB) that is straightforward to implement - (almost) plug-and-play - and, surprisingly, yields significant empirical gains compared to the previous state-of-the-art on a comprehensive set of benchmarks. We also confirm the plug-and-play nature of our modelling component by integrating our method with HEBO, showing improved practical gains in the highest dimensional tasks from Bayesmark.

With the growing importance of preventing the COVID-19 virus, face images obtained in most video surveillance scenarios are low resolution with mask simultaneously. However, most of the previous face super-resolution solutions can not handle both tasks in one model. In this work, we treat the mask occlusion as image noise and construct a joint and collaborative learning network, called JDSR-GAN, for the masked face super-resolution task. Given a low-quality face image with the mask as input, the role of the generator composed of a denoising module and super-resolution module is to acquire a high-quality high-resolution face image. The discriminator utilizes some carefully designed loss functions to ensure the quality of the recovered face images. Moreover, we incorporate the identity information and attention mechanism into our network for feasible correlated feature expression and informative feature learning. By jointly performing denoising and face super-resolution, the two tasks can complement each other and attain promising performance. Extensive qualitative and quantitative results show the superiority of our proposed JDSR-GAN over some comparable methods which perform the previous two tasks separately.

Agent-Based Models are very useful for simulation of physical or social processes, such as the spreading of a pandemic in a city. Such models proceed by specifying the behavior of individuals (agents) and their interactions, and parameterizing the process of infection based on such interactions based on the geography and demography of the city. However, such models are computationally very expensive, and the complexity is often linear in the total number of agents. This seriously limits the usage of such models for simulations, which often have to be run hundreds of times for policy planning and even model parameter estimation. An alternative is to develop an emulator, a surrogate model that can predict the Agent-Based Simulator's output based on its initial conditions and parameters. In this paper, we discuss a Deep Learning model based on Dilated Convolutional Neural Network that can emulate such an agent based model with high accuracy. We show that use of this model instead of the original Agent-Based Model provides us major gains in the speed of simulations, allowing much quicker calibration to observations, and more extensive scenario analysis. The models we consider are spatially explicit, as the locations of the infected individuals are simulated instead of the gross counts. Another aspect of our emulation framework is its divide-and-conquer approach that divides the city into several small overlapping blocks and carries out the emulation in them parallelly, after which these results are merged together. This ensures that the same emulator can work for a city of any size, and also provides significant improvement of time complexity of the emulator, compared to the original simulator.

Local search is an effective method for solving large-scale combinatorial optimization problems, and it has made remarkable progress in recent years through several subtle mechanisms. In this paper, we found two ways to improve the local search algorithms in solving Pseudo-Boolean Optimization(PBO): Firstly, some of those mechanisms such as unit propagation are merely used in solving MaxSAT before, which can be generalized to solve PBO as well; Secondly, the existing local search algorithms utilize the heuristic on variables, so-called score, to mainly guide the search. We attempt to gain more insights into the clause, as it plays the role of a middleman who builds a bridge between variables and the given formula. Hence, we first extended the combination of unit propagation-based decimation algorithm to PBO problem, giving a further generalized definition of unit clause for PBO problem, and apply it to the existing solver LS-PBO for constructing an initial assignment; then, we introduced a new heuristic on clauses, dubbed care, to set a higher priority for the clauses that are less satisfied in current iterations. Experiments on three real-world application benchmarks including minimum-width confidence band, wireless sensor network optimization, and seating arrangement problems show that our algorithm DeciLS-PBO has a promising performance compared to the state-of-the-art algorithms.

When acquiring syntax, children consistently choose hierarchical rules over competing non-hierarchical possibilities. Is this preference due to a learning bias for hierarchical structure, or due to more general biases that interact with hierarchical cues in children's linguistic input? We explore these possibilities by training LSTMs and Transformers - two types of neural networks without a hierarchical bias - on data similar in quantity and content to children's linguistic input: text from the CHILDES corpus. We then evaluate what these models have learned about English yes/no questions, a phenomenon for which hierarchical structure is crucial. We find that, though they perform well at capturing the surface statistics of child-directed speech (as measured by perplexity), both model types generalize in a way more consistent with an incorrect linear rule than the correct hierarchical rule. These results suggest that human-like generalization from text alone requires stronger biases than the general sequence-processing biases of standard neural network architectures.

The geometric optimisation of crystal structures is a procedure widely used in Chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local minimization problem with a non-convex objective function whose domain complexity increases along with the number of particles involved. In this work we study the performance of the two most popular first order optimisation methods, Gradient Descent and Conjugate Gradient, in structural relaxation. The respective pseudocodes can be found in Section 6. Although frequently employed, there is a lack of their study in this context from an algorithmic point of view. In order to accurately define the problem, we provide a thorough derivation of all necessary formulae related to the crystal structure energy function and the function's differentiation. We run each algorithm in combination with a constant step size, which provides a benchmark for the methods' analysis and direct comparison. We also design dynamic step size rules and study how these improve the two algorithms' performance. Our results show that there is a trade-off between convergence rate and the possibility of an experiment to succeed, hence we construct a function to assign utility to each method based on our respective preference. The function is built according to a recently introduced model of preference indication concerning algorithms with deadline and their run time. Finally, building on all our insights from the experimental results, we provide algorithmic recipes that best correspond to each of the presented preferences and select one recipe as the optimal for equally weighted preferences.

PPO (Proximal Policy Optimization) is a state-of-the-art policy gradient algorithm that has been successfully applied to complex computer games such as Dota 2 and Honor of Kings. In these environments, an agent makes compound actions consisting of multiple sub-actions. PPO uses clipping to restrict policy updates. Although clipping is simple and effective, it is not efficient in its sample use. For compound actions, most PPO implementations consider the joint probability (density) of sub-actions, which means that if the ratio of a sample (state compound-action pair) exceeds the range, the gradient the sample produces is zero. Instead, for each sub-action we calculate the loss separately, which is less prone to clipping during updates thereby making better use of samples. Further, we propose a multi-action mixed loss that combines joint and separate probabilities. We perform experiments in Gym-$\mu$RTS and MuJoCo. Our hybrid model improves performance by more than 50\% in different MuJoCo environments compared to OpenAI's PPO benchmark results. And in Gym-$\mu$RTS, we find the sub-action loss outperforms the standard PPO approach, especially when the clip range is large. Our findings suggest this method can better balance the use-efficiency and quality of samples.

Non-convex optimization is ubiquitous in modern machine learning. Researchers devise non-convex objective functions and optimize them using off-the-shelf optimizers such as stochastic gradient descent and its variants, which leverage the local geometry and update iteratively. Even though solving non-convex functions is NP-hard in the worst case, the optimization quality in practice is often not an issue -- optimizers are largely believed to find approximate global minima. Researchers hypothesize a unified explanation for this intriguing phenomenon: most of the local minima of the practically-used objectives are approximately global minima. We rigorously formalize it for concrete instances of machine learning problems.

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics system, learning molecular fingerprints, predicting protein interface, and classifying diseases require that a model to learn from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures, like the dependency tree of sentences and the scene graph of images, is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are connectionist models that capture the dependence of graphs via message passing between the nodes of graphs. Unlike standard neural networks, graph neural networks retain a state that can represent information from its neighborhood with an arbitrary depth. Although the primitive graph neural networks have been found difficult to train for a fixed point, recent advances in network architectures, optimization techniques, and parallel computation have enabled successful learning with them. In recent years, systems based on graph convolutional network (GCN) and gated graph neural network (GGNN) have demonstrated ground-breaking performance on many tasks mentioned above. In this survey, we provide a detailed review over existing graph neural network models, systematically categorize the applications, and propose four open problems for future research.