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In the field of phase change phenomena, the lack of accessible and diverse datasets suitable for machine learning (ML) training poses a significant challenge. Existing experimental datasets are often restricted, with limited availability and sparse ground truth data, impeding our understanding of this complex multiphysics phenomena. To bridge this gap, we present the BubbleML Dataset \footnote{\label{git_dataset}\url{//github.com/HPCForge/BubbleML}} which leverages physics-driven simulations to provide accurate ground truth information for various boiling scenarios, encompassing nucleate pool boiling, flow boiling, and sub-cooled boiling. This extensive dataset covers a wide range of parameters, including varying gravity conditions, flow rates, sub-cooling levels, and wall superheat, comprising 79 simulations. BubbleML is validated against experimental observations and trends, establishing it as an invaluable resource for ML research. Furthermore, we showcase its potential to facilitate exploration of diverse downstream tasks by introducing two benchmarks: (a) optical flow analysis to capture bubble dynamics, and (b) operator networks for learning temperature dynamics. The BubbleML dataset and its benchmarks serve as a catalyst for advancements in ML-driven research on multiphysics phase change phenomena, enabling the development and comparison of state-of-the-art techniques and models.

Recent innovation in large language models (LLMs), and their myriad use-cases have rapidly driven up the compute capacity demand for datacenter GPUs. Several cloud providers and other enterprises have made substantial plans of growth in their datacenters to support these new workloads. One of the key bottleneck resources in datacenters is power, and given the increasing model sizes of LLMs, they are becoming increasingly power intensive. In this paper, we show that there is a significant opportunity to oversubscribe power in LLM clusters. Power oversubscription improves the power efficiency of these datacenters, allowing more deployable servers per datacenter, and reduces the deployment time, since building new datacenters is slow. We extensively characterize the power consumption patterns of a variety of LLMs and their configurations. We identify the differences between the inference and training power consumption patterns. Based on our analysis of these LLMs, we claim that the average and peak power utilization in LLM clusters for inference should not be very high. Our deductions align with the data from production LLM clusters, revealing that inference workloads offer substantial headroom for power oversubscription. However, the stringent set of telemetry and controls that GPUs offer in a virtualized environment, makes it challenging to have a reliable and robust power oversubscription mechanism. We propose POLCA, our framework for power oversubscription that is robust, reliable, and readily deployable for GPU clusters. Using open-source models to replicate the power patterns observed in production, we simulate POLCA and demonstrate that we can deploy 30% more servers in the same GPU cluster for inference, with minimal performance loss

Robotics and automation offer massive accelerations for solving intractable, multivariate scientific problems such as materials discovery, but the available search spaces can be dauntingly large. Bayesian optimization (BO) has emerged as a popular sample-efficient optimization engine, thriving in tasks where no analytic form of the target function/property is known. Here we exploit expert human knowledge in the form of hypotheses to direct Bayesian searches more quickly to promising regions of chemical space. Previous methods have used underlying distributions derived from existing experimental measurements, which is unfeasible for new, unexplored scientific tasks. Also, such distributions cannot capture intricate hypotheses. Our proposed method, which we call HypBO, uses expert human hypotheses to generate an improved seed of samples. Unpromising seeds are automatically discounted, while promising seeds are used to augment the surrogate model data, thus achieving better-informed sampling. This process continues in a global versus local search fashion, organized in a bilevel optimization framework. We validate the performance of our method on a range of synthetic functions and demonstrate its practical utility on a real chemical design task where the use of expert hypotheses accelerates the search performance significantly.

The ability to replicate predictions by machine learning (ML) or artificial intelligence (AI) models and results in scientific workflows that incorporate such ML/AI predictions is driven by numerous factors. An uncertainty-aware metric that can quantitatively assess the reproducibility of quantities of interest (QoI) would contribute to the trustworthiness of results obtained from scientific workflows involving ML/AI models. In this article, we discuss how uncertainty quantification (UQ) in a Bayesian paradigm can provide a general and rigorous framework for quantifying reproducibility for complex scientific workflows. Such as framework has the potential to fill a critical gap that currently exists in ML/AI for scientific workflows, as it will enable researchers to determine the impact of ML/AI model prediction variability on the predictive outcomes of ML/AI-powered workflows. We expect that the envisioned framework will contribute to the design of more reproducible and trustworthy workflows for diverse scientific applications, and ultimately, accelerate scientific discoveries.

Soft pneumatic actuators (SPAs) produce motions for soft robots with simple pressure input, however they require to be appropriately designed to fit the target application. Available design methods employ kinematic models and optimization to estimate the actuator response and the optimal design parameters, to achieve a target actuator's shape. Within SPAs, Bellow-SPAs excel in rapid prototyping and large deformation, yet their kinematic models often lack accuracy due to the geometry complexity and the material nonlinearity. Furthermore, existing shape-matching algorithms are not providing an end-to-end solution from the desired shape to the actuator. In addition, despite the availability of computational design pipelines, an accessible and user-friendly toolbox for direct application remains elusive. This paper addresses these challenges, offering an end-to-end shape-matching design framework for bellow-SPAs to streamline the design process, and the open-source toolbox SPADA (Soft Pneumatic Actuator Design frAmework) implementing the framework with a GUI for easy access. It provides a kinematic model grounded on a modular design to improve accuracy, Finite Element Method (FEM) simulations, and piecewise constant curvature (PCC) approximation. An Artificial Neural Network-trained surrogate model, based on FEM simulation data, is trained for fast computation in optimization. A shape-matching algorithm, merging 3D PCC segmentation and a surrogate model-based genetic algorithm, identifies optimal actuator design parameters for desired shapes. The toolbox, implementing the proposed design framework, has proven its end-to-end capability in designing actuators to precisely match 2D shapes with root-mean-square errors of 4.16, 2.70, and 2.51mm, and demonstrating its potential by designing a 3D deformable actuator.

This work presents the design, implementation and validation of learning techniques based on the kNN scheme for gesture detection in prosthetic control. To cope with high computational demands in instance-based prediction, methods of dataset reduction are evaluated considering real-time determinism to allow for the reliable integration into battery-powered portable devices. The influence of parameterization and varying proportionality schemes is analyzed, utilizing an eight-channel-sEMG armband. Besides offline cross-validation accuracy, success rates in real-time pilot experiments (online target achievement tests) are determined. Based on the assessment of specific dataset reduction techniques' adequacy for embedded control applications regarding accuracy and timing behaviour, Decision Surface Mapping (DSM) proves itself promising when applying kNN on the reduced set. A randomized, double-blind user study was conducted to evaluate the respective methods (kNN and kNN with DSM-reduction) against Ridge Regression (RR) and RR with Random Fourier Features (RR-RFF). The kNN-based methods performed significantly better (p<0.0005) than the regression techniques. Between DSM-kNN and kNN, there was no statistically significant difference (significance level 0.05). This is remarkable in consideration of only one sample per class in the reduced set, thus yielding a reduction rate of over 99% while preserving success rate. The same behaviour could be confirmed in an extended user study. With k=1, which turned out to be an excellent choice, the runtime complexity of both kNN (in every prediction step) as well as DSM-kNN (in the training phase) becomes linear concerning the number of original samples, favouring dependable wearable prosthesis applications.

Causal Machine Learning (CausalML) is an umbrella term for machine learning methods that formalize the data-generation process as a structural causal model (SCM). This allows one to reason about the effects of changes to this process (i.e., interventions) and what would have happened in hindsight (i.e., counterfactuals). We categorize work in \causalml into five groups according to the problems they tackle: (1) causal supervised learning, (2) causal generative modeling, (3) causal explanations, (4) causal fairness, (5) causal reinforcement learning. For each category, we systematically compare its methods and point out open problems. Further, we review modality-specific applications in computer vision, natural language processing, and graph representation learning. Finally, we provide an overview of causal benchmarks and a critical discussion of the state of this nascent field, including recommendations for future work.

The notion of uncertainty is of major importance in machine learning and constitutes a key element of machine learning methodology. In line with the statistical tradition, uncertainty has long been perceived as almost synonymous with standard probability and probabilistic predictions. Yet, due to the steadily increasing relevance of machine learning for practical applications and related issues such as safety requirements, new problems and challenges have recently been identified by machine learning scholars, and these problems may call for new methodological developments. In particular, this includes the importance of distinguishing between (at least) two different types of uncertainty, often refereed to as aleatoric and epistemic. In this paper, we provide an introduction to the topic of uncertainty in machine learning as well as an overview of hitherto attempts at handling uncertainty in general and formalizing this distinction in particular.

We introduce a multi-task setup of identifying and classifying entities, relations, and coreference clusters in scientific articles. We create SciERC, a dataset that includes annotations for all three tasks and develop a unified framework called Scientific Information Extractor (SciIE) for with shared span representations. The multi-task setup reduces cascading errors between tasks and leverages cross-sentence relations through coreference links. Experiments show that our multi-task model outperforms previous models in scientific information extraction without using any domain-specific features. We further show that the framework supports construction of a scientific knowledge graph, which we use to analyze information in scientific literature.

The cross-domain recommendation technique is an effective way of alleviating the data sparsity in recommender systems by leveraging the knowledge from relevant domains. Transfer learning is a class of algorithms underlying these techniques. In this paper, we propose a novel transfer learning approach for cross-domain recommendation by using neural networks as the base model. We assume that hidden layers in two base networks are connected by cross mappings, leading to the collaborative cross networks (CoNet). CoNet enables dual knowledge transfer across domains by introducing cross connections from one base network to another and vice versa. CoNet is achieved in multi-layer feedforward networks by adding dual connections and joint loss functions, which can be trained efficiently by back-propagation. The proposed model is evaluated on two real-world datasets and it outperforms baseline models by relative improvements of 3.56\% in MRR and 8.94\% in NDCG, respectively.