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Learning representations on large-sized graphs is a long-standing challenge due to the inter-dependence nature involved in massive data points. Transformers, as an emerging class of foundation encoders for graph-structured data, have shown promising performance on small graphs due to its global attention capable of capturing all-pair influence beyond neighboring nodes. Even so, existing approaches tend to inherit the spirit of Transformers in language and vision tasks, and embrace complicated models by stacking deep multi-head attentions. In this paper, we critically demonstrate that even using a one-layer attention can bring up surprisingly competitive performance across node property prediction benchmarks where node numbers range from thousand-level to billion-level. This encourages us to rethink the design philosophy for Transformers on large graphs, where the global attention is a computation overhead hindering the scalability. We frame the proposed scheme as Simplified Graph Transformers (SGFormer), which is empowered by a simple attention model that can efficiently propagate information among arbitrary nodes in one layer. SGFormer requires none of positional encodings, feature/graph pre-processing or augmented loss. Empirically, SGFormer successfully scales to the web-scale graph ogbn-papers100M and yields up to 141x inference acceleration over SOTA Transformers on medium-sized graphs. Beyond current results, we believe the proposed methodology alone enlightens a new technical path of independent interest for building Transformers on large graphs.

Code editing encompasses a variety of pragmatic tasks that developers deal with daily. Despite its relevance and practical usefulness, automatic code editing remains an underexplored area in the evolution of deep learning models, partly due to data scarcity. In this work, we explore the use of large language models (LLMs) to edit code based on user instructions, covering a broad range of implicit tasks such as comment insertion, code optimization, and code refactoring. To facilitate this, we introduce InstructCoder, the first dataset designed to adapt LLMs for general-purpose code editing, containing highdiversity code-editing tasks. It consists of over 114,000 instruction-input-output triplets and covers multiple distinct code editing scenarios. The dataset is systematically expanded through an iterative process that commences with code editing data sourced from GitHub commits as seed tasks. Seed and generated tasks are used subsequently to prompt ChatGPT for more task data. Our experiments demonstrate that open-source LLMs fine-tuned on InstructCoder can edit code correctly based on users' instructions most of the time, exhibiting unprecedented code-editing performance levels. Such results suggest that proficient instruction-finetuning can lead to significant amelioration in code editing abilities. The dataset and the source code are available at //github.com/qishenghu/CodeInstruct.

Prevalent supervised learning methods in natural language processing (NLP) are notoriously data-hungry, which demand large amounts of high-quality annotated data. In practice, acquiring such data is a costly endeavor. Recently, the superior few-shot performance of large language models (LLMs) has propelled the development of dataset generation, where the training data are solely synthesized from LLMs. However, such an approach usually suffers from low-quality issues, and requires orders of magnitude more labeled data to achieve satisfactory performance. To fully exploit the potential of LLMs and make use of massive unlabeled data, we propose LLMaAA, which takes LLMs as annotators and puts them into an active learning loop to determine what to annotate efficiently. To learn robustly with pseudo labels, we optimize both the annotation and training processes: (1) we draw k-NN examples from a small demonstration pool as in-context examples, and (2) we adopt the example reweighting technique to assign training samples with learnable weights. Compared with previous approaches, LLMaAA features both efficiency and reliability. We conduct experiments and analysis on two classic NLP tasks, named entity recognition and relation extraction. With LLMaAA, task-specific models trained from LLM-generated labels can outperform the teacher within only hundreds of annotated examples, which is much more cost-effective than other baselines.

Domain adaptation is essential for activity recognition to ensure accurate and robust performance across diverse environments, sensor types, and data sources. Unsupervised domain adaptation methods have been extensively studied, yet, they require large-scale unlabeled data from the target domain. In this work, we address Few-Shot Domain Adaptation for video-based Activity Recognition (FSDA-AR), which leverages a very small amount of labeled target videos to achieve effective adaptation. This setting is attractive and promising for applications, as it requires recording and labeling only a few, or even a single example per class in the target domain, which often includes activities that are rare yet crucial to recognize. We construct FSDA-AR benchmarks using five established datasets considering diverse domain types: UCF101, HMDB51, EPIC-KITCHEN, Sims4Action, and ToyotaSmartHome. Our results demonstrate that FSDA-AR performs comparably to unsupervised domain adaptation with significantly fewer (yet labeled) target domain samples. We further propose a novel approach, RelaMiX, to better leverage the few labeled target domain samples as knowledge guidance. RelaMiX encompasses a temporal relational attention network with relation dropout, alongside a cross-domain information alignment mechanism. Furthermore, it integrates a mechanism for mixing features within a latent space by using the few-shot target domain samples. The proposed RelaMiX solution achieves state-of-the-art performance on all datasets within the FSDA-AR benchmark. To encourage future research of few-shot domain adaptation for video-based activity recognition, our benchmarks and source code are made publicly available at //github.com/KPeng9510/RelaMiX.

In the field of healthcare, electronic health records (EHR) serve as crucial training data for developing machine learning models for diagnosis, treatment, and the management of healthcare resources. However, medical datasets are often imbalanced in terms of sensitive attributes such as race/ethnicity, gender, and age. Machine learning models trained on class-imbalanced EHR datasets perform significantly worse in deployment for individuals of the minority classes compared to samples from majority classes, which may lead to inequitable healthcare outcomes for minority groups. To address this challenge, we propose Minority Class Rebalancing through Augmentation by Generative modeling (MCRAGE), a novel approach to augment imbalanced datasets using samples generated by a deep generative model. The MCRAGE process involves training a Conditional Denoising Diffusion Probabilistic Model (CDDPM) capable of generating high-quality synthetic EHR samples from underrepresented classes. We use this synthetic data to augment the existing imbalanced dataset, thereby achieving a more balanced distribution across all classes, which can be used to train an unbiased machine learning model. We measure the performance of MCRAGE versus alternative approaches using Accuracy, F1 score and AUROC. We provide theoretical justification for our method in terms of recent convergence results for DDPMs with minimal assumptions.

When predictions are performative, the choice of which predictor to deploy influences the distribution of future observations. The overarching goal in learning under performativity is to find a predictor that has low \emph{performative risk}, that is, good performance on its induced distribution. One family of solutions for optimizing the performative risk, including bandits and other derivative-free methods, is agnostic to any structure in the performative feedback, leading to exceedingly slow convergence rates. A complementary family of solutions makes use of explicit \emph{models} for the feedback, such as best-response models in strategic classification, enabling significantly faster rates. However, these rates critically rely on the feedback model being well-specified. In this work we initiate a study of the use of possibly \emph{misspecified} models in performative prediction. We study a general protocol for making use of models, called \emph{plug-in performative optimization}, and prove bounds on its excess risk. We show that plug-in performative optimization can be far more efficient than model-agnostic strategies, as long as the misspecification is not too extreme. Altogether, our results support the hypothesis that models--even if misspecified--can indeed help with learning in performative settings.

Denoising diffusion models represent a recent emerging topic in computer vision, demonstrating remarkable results in the area of generative modeling. A diffusion model is a deep generative model that is based on two stages, a forward diffusion stage and a reverse diffusion stage. In the forward diffusion stage, the input data is gradually perturbed over several steps by adding Gaussian noise. In the reverse stage, a model is tasked at recovering the original input data by learning to gradually reverse the diffusion process, step by step. Diffusion models are widely appreciated for the quality and diversity of the generated samples, despite their known computational burdens, i.e. low speeds due to the high number of steps involved during sampling. In this survey, we provide a comprehensive review of articles on denoising diffusion models applied in vision, comprising both theoretical and practical contributions in the field. First, we identify and present three generic diffusion modeling frameworks, which are based on denoising diffusion probabilistic models, noise conditioned score networks, and stochastic differential equations. We further discuss the relations between diffusion models and other deep generative models, including variational auto-encoders, generative adversarial networks, energy-based models, autoregressive models and normalizing flows. Then, we introduce a multi-perspective categorization of diffusion models applied in computer vision. Finally, we illustrate the current limitations of diffusion models and envision some interesting directions for future research.

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecule property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across 2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.

Analyzing observational data from multiple sources can be useful for increasing statistical power to detect a treatment effect; however, practical constraints such as privacy considerations may restrict individual-level information sharing across data sets. This paper develops federated methods that only utilize summary-level information from heterogeneous data sets. Our federated methods provide doubly-robust point estimates of treatment effects as well as variance estimates. We derive the asymptotic distributions of our federated estimators, which are shown to be asymptotically equivalent to the corresponding estimators from the combined, individual-level data. We show that to achieve these properties, federated methods should be adjusted based on conditions such as whether models are correctly specified and stable across heterogeneous data sets.

We propose a novel attention gate (AG) model for medical imaging that automatically learns to focus on target structures of varying shapes and sizes. Models trained with AGs implicitly learn to suppress irrelevant regions in an input image while highlighting salient features useful for a specific task. This enables us to eliminate the necessity of using explicit external tissue/organ localisation modules of cascaded convolutional neural networks (CNNs). AGs can be easily integrated into standard CNN architectures such as the U-Net model with minimal computational overhead while increasing the model sensitivity and prediction accuracy. The proposed Attention U-Net architecture is evaluated on two large CT abdominal datasets for multi-class image segmentation. Experimental results show that AGs consistently improve the prediction performance of U-Net across different datasets and training sizes while preserving computational efficiency. The code for the proposed architecture is publicly available.