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While physics-informed neural networks (PINNs) have become a popular deep learning framework for tackling forward and inverse problems governed by partial differential equations (PDEs), their performance is known to degrade when larger and deeper neural network architectures are employed. Our study identifies that the root of this counter-intuitive behavior lies in the use of multi-layer perceptron (MLP) architectures with non-suitable initialization schemes, which result in poor trainablity for the network derivatives, and ultimately lead to an unstable minimization of the PDE residual loss. To address this, we introduce Physics-informed Residual Adaptive Networks (PirateNets), a novel architecture that is designed to facilitate stable and efficient training of deep PINN models. PirateNets leverage a novel adaptive residual connection, which allows the networks to be initialized as shallow networks that progressively deepen during training. We also show that the proposed initialization scheme allows us to encode appropriate inductive biases corresponding to a given PDE system into the network architecture. We provide comprehensive empirical evidence showing that PirateNets are easier to optimize and can gain accuracy from considerably increased depth, ultimately achieving state-of-the-art results across various benchmarks. All code and data accompanying this manuscript will be made publicly available at \url{//github.com/PredictiveIntelligenceLab/jaxpi}.

We investigated the human capacity to acquire multiple visuomotor mappings for de novo skills. Using a grid navigation paradigm, we tested whether contextual cues implemented as different "grid worlds", allow participants to learn two distinct key-mappings more efficiently. Our results indicate that when contextual information is provided, task performance is significantly better. The same held true for meta-reinforcement learning agents that differed in whether or not they receive contextual information when performing the task. We evaluated their accuracy in predicting human performance in the task and analyzed their internal representations. The results indicate that contextual cues allow the formation of separate representations in space and time when using different visuomotor mappings, whereas the absence of them favors sharing one representation. While both strategies can allow learning of multiple visuomotor mappings, we showed contextual cues provide a computational advantage in terms of how many mappings can be learned.

Most multilingual vision-and-language (V&L) research aims to accomplish multilingual and multimodal capabilities within one model. However, the scarcity of multilingual captions for images has hindered the development. To overcome this obstacle, we propose ICU, Image Caption Understanding, which divides a V&L task into two stages: a V&L model performs image captioning in English, and a multilingual language model (mLM), in turn, takes the caption as the alt text and performs cross-lingual language understanding. The burden of multilingual processing is lifted off V&L model and placed on mLM. Since the multilingual text data is relatively of higher abundance and quality, ICU can facilitate the conquering of language barriers for V&L models. In experiments on two tasks across 9 languages in the IGLUE benchmark, we show that ICU can achieve new state-of-the-art results for five languages, and comparable results for the rest.

Do machines and humans process language in similar ways? Recent research has hinted in the affirmative, finding that brain signals can be effectively predicted using the internal representations of language models (LMs). Although such results are thought to reflect shared computational principles between LMs and human brains, there are also clear differences in how LMs and humans represent and use language. In this work, we systematically explore the divergences between human and machine language processing by examining the differences between LM representations and human brain responses to language as measured by Magnetoencephalography (MEG) across two datasets in which subjects read and listened to narrative stories. Using a data-driven approach, we identify two domains that are not captured well by LMs: social/emotional intelligence and physical commonsense. We then validate these domains with human behavioral experiments and show that fine-tuning LMs on these domains can improve their alignment with human brain responses.

Denoising diffusion probabilistic models (DDPMs) have recently taken the field of generative modeling by storm, pioneering new state-of-the-art results in disciplines such as computer vision and computational biology for diverse tasks ranging from text-guided image generation to structure-guided protein design. Along this latter line of research, methods have recently been proposed for generating 3D molecules using equivariant graph neural networks (GNNs) within a DDPM framework. However, such methods are unable to learn important geometric and physical properties of 3D molecules during molecular graph generation, as they adopt molecule-agnostic and non-geometric GNNs as their 3D graph denoising networks, which negatively impacts their ability to effectively scale to datasets of large 3D molecules. In this work, we address these gaps by introducing the Geometry-Complete Diffusion Model (GCDM) for 3D molecule generation, which outperforms existing 3D molecular diffusion models by significant margins across conditional and unconditional settings for the QM9 dataset as well as for the larger GEOM-Drugs dataset. Importantly, we demonstrate that the geometry-complete denoising process GCDM learns for 3D molecule generation allows the model to generate realistic and stable large molecules at the scale of GEOM-Drugs, whereas previous methods fail to do so with the features they learn. Additionally, we show that extensions of GCDM can not only effectively design 3D molecules for specific protein pockets but also that GCDM's geometric features can effectively be repurposed to directly optimize the geometry and chemical composition of existing 3D molecules for specific molecular properties, demonstrating new, real-world versatility of molecular diffusion models. Our source code and data are freely available at //github.com/BioinfoMachineLearning/Bio-Diffusion.

Graph Collaborative Filtering (GCF), one of the most widely adopted recommendation system methods, effectively captures intricate relationships between user and item interactions. Graph Contrastive Learning (GCL) based GCF has gained significant attention as it leverages self-supervised techniques to extract valuable signals from real-world scenarios. However, many methods usually learn the instances of discrimination tasks that involve the construction of contrastive pairs through random sampling. GCL approaches suffer from sampling bias issues, where the negatives might have a semantic structure similar to that of the positives, thus leading to a loss of effective feature representation. To address these problems, we present the \underline{Proto}typical contrastive learning through \underline{A}lignment and \underline{U}niformity for recommendation, which is called \textbf{ProtoAU}. Specifically, we first propose prototypes (cluster centroids) as a latent space to ensure consistency across different augmentations from the origin graph, aiming to eliminate the need for random sampling of contrastive pairs. Furthermore, the absence of explicit negatives means that directly optimizing the consistency loss between instance and prototype could easily result in dimensional collapse issues. Therefore, we propose aligning and maintaining uniformity in the prototypes of users and items as optimization objectives to prevent falling into trivial solutions. Finally, we conduct extensive experiments on four datasets and evaluate their performance on the task of link prediction. Experimental results demonstrate that the proposed ProtoAU outperforms other representative methods. The source codes of our proposed ProtoAU are available at \url{//github.com/oceanlvr/ProtoAU}.

We develop a family of distributed clustering algorithms that work over networks of users. In the proposed scenario, users contain a local dataset and communicate only with their immediate neighbours, with the aim of finding a clustering of the full, joint data. The proposed family, termed Distributed Gradient Clustering (DGC-$\mathcal{F}_\rho$), is parametrized by $\rho \geq 1$, controling the proximity of users' center estimates, with $\mathcal{F}$ determining the clustering loss. Specialized to popular clustering losses like $K$-means and Huber loss, DGC-$\mathcal{F}_\rho$ gives rise to novel distributed clustering algorithms DGC-KM$_\rho$ and DGC-HL$_\rho$, while a novel clustering loss based on the logistic function leads to DGC-LL$_\rho$. We provide a unified analysis and establish several strong results, under mild assumptions. First, the sequence of centers generated by the methods converges to a well-defined notion of fixed point, under any center initialization and value of $\rho$. Second, as $\rho$ increases, the family of fixed points produced by DGC-$\mathcal{F}_\rho$ converges to a notion of consensus fixed points. We show that consensus fixed points of DGC-$\mathcal{F}_{\rho}$ are equivalent to fixed points of gradient clustering over the full data, guaranteeing a clustering of the full data is produced. For the special case of Bregman losses, we show that our fixed points converge to the set of Lloyd points. Numerical experiments on real data confirm our theoretical findings and demonstrate strong performance of the methods.

Federated recommendations (FRs), facilitating multiple local clients to collectively learn a global model without disclosing user private data, have emerged as a prevalent architecture for privacy-preserving recommendations. In conventional FRs, a dominant paradigm is to utilize discrete identities to represent users/clients and items, which are subsequently mapped to domain-specific embeddings to participate in model training. Despite considerable performance, we reveal three inherent limitations that can not be ignored in federated settings, i.e., non-transferability across domains, unavailability in cold-start settings, and potential privacy violations during federated training. To this end, we propose a transferable federated recommendation model with universal textual representations, TransFR, which delicately incorporates the general capabilities empowered by pre-trained language models and the personalized abilities by fine-tuning local private data. Specifically, it first learns domain-agnostic representations of items by exploiting pre-trained models with public textual corpora. To tailor for federated recommendation, we further introduce an efficient federated fine-tuning and a local training mechanism. This facilitates personalized local heads for each client by utilizing their private behavior data. By incorporating pre-training and fine-tuning within FRs, it greatly improves the adaptation efficiency transferring to a new domain and the generalization capacity to address cold-start issues. Through extensive experiments on several datasets, we demonstrate that our TransFR model surpasses several state-of-the-art FRs in terms of accuracy, transferability, and privacy.

Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.

Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.