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As artificial intelligence becomes increasingly prevalent in scientific research, data-driven methodologies appear to overshadow traditional methods in resolving scientific problems. In this Perspective, we revisit a classic classification of scientific problems and rethink the evolution of scientific paradigms from the standpoint of data, algorithms, and computational power. We observe that the strengths of new paradigms have expanded the range of resolvable scientific problems, but the continued advancement of data, algorithms, and computational power is unlikely to bring a new paradigm. To tackle unresolved problems of organised complexity in more intricate systems, we argue that the integration of paradigms is a promising approach. Consequently, we propose behavioural rehearsing, checking what will happen in such systems through multiple times of simulation. One of the methodologies to realise it, sophisticated behavioural simulation (SBS), represents a higher level of paradigms integration based on foundational models to simulate complex social systems involving sophisticated human strategies and behaviours. SBS extends beyond the capabilities of traditional agent-based modelling simulation (ABMS), and therefore, makes behavioural rehearsing a potential solution to problems of organised complexity in complex human systems.

Efficient processing of tabular data is important in various industries, especially when working with datasets containing a large number of columns. Large language models (LLMs) have demonstrated their ability on several tasks through carefully crafted prompts. However, creating effective prompts for tabular datasets is challenging due to the structured nature of the data and the need to manage numerous columns. This paper presents an innovative auto-prompt generation system suitable for multiple LLMs, with minimal training. It proposes two novel methods; 1) A Reinforcement Learning-based algorithm for identifying and sequencing task-relevant columns 2) Cell-level similarity-based approach for enhancing few-shot example selection. Our approach has been extensively tested across 66 datasets, demonstrating improved performance in three downstream tasks: data imputation, error detection, and entity matching using two distinct LLMs; Google flan-t5-xxl and Mixtral 8x7B.

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.

Many communication applications incorporate event-triggered behavior, where the conventional Shannon capacity may not effectively gauge performance. Consequently, we advocate for the concept of identification capacity as a more suitable metric for assessing these systems. We consider deterministic identification codes for the Gaussian AWGN, the slow fading, and the fast fading channels with power constraints. We prove lower bounds on capacities for the slow and the fast fading channels with side information for a wide range of fading distributions. Additionally, we present the code construction with efficient encoding which achieves the lower bound on capacity both for the slow and the fast fading channels. At last, we prove the same lower bound on the capacity of the fast fading channel without side information, i.e. the same lower bound holds even when the receiver doesn't know the fading coefficients. As a result we show that compared with Shannon's message transmission paradigm we achieved completely different capacity scaling for deterministic identification codes for all relevant fading channels.

Gaussian processes (GPs) are commonly used for prediction and inference for spatial data analyses. However, since estimation and prediction tasks have cubic time and quadratic memory complexity in number of locations, GPs are difficult to scale to large spatial datasets. The Vecchia approximation induces sparsity in the dependence structure and is one of several methods proposed to scale GP inference. Our work adds to the substantial research in this area by developing a stochastic gradient Markov chain Monte Carlo (SGMCMC) framework for efficient computation in GPs. At each step, the algorithm subsamples a minibatch of locations and subsequently updates process parameters through a Vecchia-approximated GP likelihood. Since the Vecchia-approximated GP has a time complexity that is linear in the number of locations, this results in scalable estimation in GPs. Through simulation studies, we demonstrate that SGMCMC is competitive with state-of-the-art scalable GP algorithms in terms of computational time and parameter estimation. An application of our method is also provided using the Argo dataset of ocean temperature measurements.

In the physical sciences, there is an increased need for robust feature representations of image data: image acquisition, in the generalized sense of two-dimensional data, is now widespread across a large number of fields, including quantum information science, which we consider here. While traditional image features are widely utilized in such cases, their use is rapidly being supplanted by Neural Network-based techniques that often sacrifice explainability in exchange for high accuracy. To ameliorate this trade-off, we propose a synthetic data-based technique that results in explainable features. We show, using Explainable Boosting Machines (EBMs), that this method offers superior explainability without sacrificing accuracy. Specifically, we show that there is a meaningful benefit to this technique in the context of quantum dot tuning, where human intervention is necessary at the current stage of development.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

Mining graph data has become a popular research topic in computer science and has been widely studied in both academia and industry given the increasing amount of network data in the recent years. However, the huge amount of network data has posed great challenges for efficient analysis. This motivates the advent of graph representation which maps the graph into a low-dimension vector space, keeping original graph structure and supporting graph inference. The investigation on efficient representation of a graph has profound theoretical significance and important realistic meaning, we therefore introduce some basic ideas in graph representation/network embedding as well as some representative models in this chapter.

Embedding entities and relations into a continuous multi-dimensional vector space have become the dominant method for knowledge graph embedding in representation learning. However, most existing models ignore to represent hierarchical knowledge, such as the similarities and dissimilarities of entities in one domain. We proposed to learn a Domain Representations over existing knowledge graph embedding models, such that entities that have similar attributes are organized into the same domain. Such hierarchical knowledge of domains can give further evidence in link prediction. Experimental results show that domain embeddings give a significant improvement over the most recent state-of-art baseline knowledge graph embedding models.

Benefit from the quick development of deep learning techniques, salient object detection has achieved remarkable progresses recently. However, there still exists following two major challenges that hinder its application in embedded devices, low resolution output and heavy model weight. To this end, this paper presents an accurate yet compact deep network for efficient salient object detection. More specifically, given a coarse saliency prediction in the deepest layer, we first employ residual learning to learn side-output residual features for saliency refinement, which can be achieved with very limited convolutional parameters while keep accuracy. Secondly, we further propose reverse attention to guide such side-output residual learning in a top-down manner. By erasing the current predicted salient regions from side-output features, the network can eventually explore the missing object parts and details which results in high resolution and accuracy. Experiments on six benchmark datasets demonstrate that the proposed approach compares favorably against state-of-the-art methods, and with advantages in terms of simplicity, efficiency (45 FPS) and model size (81 MB).