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A central quest of probing is to uncover how pre-trained models encode a linguistic property within their representations. An encoding, however, might be spurious-i.e., the model might not rely on it when making predictions. In this paper, we try to find encodings that the model actually uses, introducing a usage-based probing setup. We first choose a behavioral task which cannot be solved without using the linguistic property. Then, we attempt to remove the property by intervening on the model's representations. We contend that, if an encoding is used by the model, its removal should harm the performance on the chosen behavioral task. As a case study, we focus on how BERT encodes grammatical number, and on how it uses this encoding to solve the number agreement task. Experimentally, we find that BERT relies on a linear encoding of grammatical number to produce the correct behavioral output. We also find that BERT uses a separate encoding of grammatical number for nouns and verbs. Finally, we identify in which layers information about grammatical number is transferred from a noun to its head verb.

Videos are accessible media for analyzing sports postures and providing feedback to athletes. Existing video-based coaching systems often present feedback on the correctness of poses by augmenting videos with visual markers either manually by a coach or automatically by computing key parameters from poses. However, previewing and augmenting videos limit the analysis and visualization of human poses due to the fixed viewpoints, which confine the observation of captured human movements and cause ambiguity in the augmented feedback. Besides, existing sport-specific systems with embedded bespoke pose attributes can hardly generalize to new attributes; directly overlaying two poses might not clearly visualize the key differences that viewers would like to pursue. To address these issues, we analyze and visualize human pose data with customizable viewpoints and attributes in the context of common biomechanics of running poses, such as joint angles and step distances. Based on existing literature and a formative study, we have designed and implemented a system, VCoach, to provide feedback on running poses for amateurs. VCoach provides automatic low-level comparisons of the running poses between a novice and an expert, and visualizes the pose differences as part-based 3D animations on a human model. Meanwhile, it retains the users' controllability and customizability in high-level functionalities, such as navigating the viewpoint for previewing feedback and defining their own pose attributes through our interface. We conduct a user study to verify our design components and conduct expert interviews to evaluate the usefulness of the system.

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.

The Mixture-of-Experts (MoE) technique can scale up the model size of Transformers with an affordable computational overhead. We point out that existing learning-to-route MoE methods suffer from the routing fluctuation issue, i.e., the target expert of the same input may change along with training, but only one expert will be activated for the input during inference. The routing fluctuation tends to harm sample efficiency because the same input updates different experts but only one is finally used. In this paper, we propose StableMoE with two training stages to address the routing fluctuation problem. In the first training stage, we learn a balanced and cohesive routing strategy and distill it into a lightweight router decoupled from the backbone model. In the second training stage, we utilize the distilled router to determine the token-to-expert assignment and freeze it for a stable routing strategy. We validate our method on language modeling and multilingual machine translation. The results show that StableMoE outperforms existing MoE methods in terms of both convergence speed and performance.

We propose a novel framework for learning a low-dimensional representation of data based on nonlinear dynamical systems, which we call dynamical dimension reduction (DDR). In the DDR model, each point is evolved via a nonlinear flow towards a lower-dimensional subspace; the projection onto the subspace gives the low-dimensional embedding. Training the model involves identifying the nonlinear flow and the subspace. Following the equation discovery method, we represent the vector field that defines the flow using a linear combination of dictionary elements, where each element is a pre-specified linear/nonlinear candidate function. A regularization term for the average total kinetic energy is also introduced and motivated by optimal transport theory. We prove that the resulting optimization problem is well-posed and establish several properties of the DDR method. We also show how the DDR method can be trained using a gradient-based optimization method, where the gradients are computed using the adjoint method from optimal control theory. The DDR method is implemented and compared on synthetic and example datasets to other dimension reductions methods, including PCA, t-SNE, and Umap.

In recent years, establishing secure visual communications has turned into one of the essential problems for security engineers and researchers. However, only limited novel solutions are provided for image encryption, and limiting the visual cryptography to only limited schemes can bring up negative consequences, especially with emerging quantum computational systems. This paper presents a novel algorithm for establishing secure private visual communication. The proposed method has a layered architecture with several cohesive components, and corresponded with an NP-hard problem, despite its symmetric structure. This two-step technique is not limited to gray-scale pictures, and furthermore, utilizing a lattice structure causes to proposed method has optimal resistance for the post-quantum era, and is relatively secure from the theoretical dimension.

Recent decades, the emergence of numerous novel algorithms makes it a gimmick to propose an intelligent optimization system based on metaphor, and hinders researchers from exploring the essence of search behavior in algorithms. However, it is difficult to directly discuss the search behavior of an intelligent optimization algorithm, since there are so many kinds of intelligent schemes. To address this problem, an intelligent optimization system is regarded as a simulated physical optimization system in this paper. The dynamic search behavior of such a simplified physical optimization system are investigated with quantum theory. To achieve this goal, the Schroedinger equation is employed as the dynamics equation of the optimization algorithm, which is used to describe dynamic search behaviours in the evolution process with quantum theory. Moreover, to explore the basic behaviour of the optimization system, the optimization problem is assumed to be decomposed and approximated. Correspondingly, the basic search behaviour is derived, which constitutes the basic iterative process of a simple optimization system. The basic iterative process is compared with some classical bare-bones schemes to verify the similarity of search behavior under different metaphors. The search strategies of these bare bones algorithms are analyzed through experiments.

Humans perceive the world by concurrently processing and fusing high-dimensional inputs from multiple modalities such as vision and audio. Machine perception models, in stark contrast, are typically modality-specific and optimised for unimodal benchmarks, and hence late-stage fusion of final representations or predictions from each modality (`late-fusion') is still a dominant paradigm for multimodal video classification. Instead, we introduce a novel transformer based architecture that uses `fusion bottlenecks' for modality fusion at multiple layers. Compared to traditional pairwise self-attention, our model forces information between different modalities to pass through a small number of bottleneck latents, requiring the model to collate and condense the most relevant information in each modality and only share what is necessary. We find that such a strategy improves fusion performance, at the same time reducing computational cost. We conduct thorough ablation studies, and achieve state-of-the-art results on multiple audio-visual classification benchmarks including Audioset, Epic-Kitchens and VGGSound. All code and models will be released.

The dominant sequence transduction models are based on complex recurrent or convolutional neural networks in an encoder-decoder configuration. The best performing models also connect the encoder and decoder through an attention mechanism. We propose a new simple network architecture, the Transformer, based solely on attention mechanisms, dispensing with recurrence and convolutions entirely. Experiments on two machine translation tasks show these models to be superior in quality while being more parallelizable and requiring significantly less time to train. Our model achieves 28.4 BLEU on the WMT 2014 English-to-German translation task, improving over the existing best results, including ensembles by over 2 BLEU. On the WMT 2014 English-to-French translation task, our model establishes a new single-model state-of-the-art BLEU score of 41.8 after training for 3.5 days on eight GPUs, a small fraction of the training costs of the best models from the literature. We show that the Transformer generalizes well to other tasks by applying it successfully to English constituency parsing both with large and limited training data.