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We propose a novel machine learning method based on differentiable vortex particles to infer and predict fluid dynamics from a single video. The key design of our system is a particle-based latent space to encapsulate the hidden, Lagrangian vortical evolution underpinning the observable, Eulerian flow phenomena. We devise a novel differentiable vortex particle system in conjunction with their learnable, vortex-to-velocity dynamics mapping to effectively capture and represent the complex flow features in a reduced space. We further design an end-to-end training pipeline to directly learn and synthesize simulators from data, that can reliably deliver future video rollouts based on limited observation. The value of our method is twofold: first, our learned simulator enables the inference of hidden physics quantities (e.g. velocity field) purely from visual observation, to be used for motion analysis; secondly, it also supports future prediction, constructing the input video's sequel along with its future dynamics evolution. We demonstrate our method's efficacy by comparing quantitatively and qualitatively with a range of existing methods on both synthetic and real-world videos, displaying improved data correspondence, visual plausibility, and physical integrity.

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Conformal prediction is a distribution-free technique for establishing valid prediction intervals. Although conventionally people conduct conformal prediction in the output space, this is not the only possibility. In this paper, we propose feature conformal prediction, which extends the scope of conformal prediction to semantic feature spaces by leveraging the inductive bias of deep representation learning. From a theoretical perspective, we demonstrate that feature conformal prediction provably outperforms regular conformal prediction under mild assumptions. Our approach could be combined with not only vanilla conformal prediction, but also other adaptive conformal prediction methods. Apart from experiments on existing predictive inference benchmarks, we also demonstrate the state-of-the-art performance of the proposed methods on large-scale tasks such as ImageNet classification and Cityscapes image segmentation.

We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and the availability of large molecular crystal datasets, we train models for density prediction and stability ranking which are accurate, fast to evaluate, and applicable to molecules of widely varying size and composition. Our density prediction model, MolXtalNet-D, achieves state of the art performance, with lower than 2% mean absolute error on a large and diverse test dataset. Our crystal ranking tool, MolXtalNet-S, correctly discriminates experimental samples from synthetically generated fakes and is further validated through analysis of the submissions to the Cambridge Structural Database Blind Tests 5 and 6. Our new tools are computationally cheap and flexible enough to be deployed within an existing crystal structure prediction pipeline both to reduce the search space and score/filter crystal candidates.

The methods of extracting image features are the key to many image processing tasks. At present, the most popular method is the deep neural network which can automatically extract robust features through end-to-end training instead of hand-crafted feature extraction. However, the deep neural network currently faces many challenges: 1) its effectiveness is heavily dependent on large datasets, so the computational complexity is very high; 2) it is usually regarded as a black box model with poor interpretability. To meet the above challenges, a more interpretable and scalable feature learning method, i.e., deep image feature learning with fuzzy rules (DIFL-FR), is proposed in the paper, which combines the rule-based fuzzy modeling technique and the deep stacked learning strategy. The method progressively learns image features through a layer-by-layer manner based on fuzzy rules, so the feature learning process can be better explained by the generated rules. More importantly, the learning process of the method is only based on forward propagation without back propagation and iterative learning, which results in the high learning efficiency. In addition, the method is under the settings of unsupervised learning and can be easily extended to scenes of supervised and semi-supervised learning. Extensive experiments are conducted on image datasets of different scales. The results obviously show the effectiveness of the proposed method.

Prototype-based interpretability methods provide intuitive explanations of model prediction by comparing samples to a reference set of memorized exemplars or typical representatives in terms of similarity. In the field of sequential data modeling, similarity calculations of prototypes are usually based on encoded representation vectors. However, due to highly recursive functions, there is usually a non-negligible disparity between the prototype-based explanations and the original input. In this work, we propose a Self-Explaining Selective Model (SESM) that uses a linear combination of prototypical concepts to explain its own predictions. The model employs the idea of case-based reasoning by selecting sub-sequences of the input that mostly activate different concepts as prototypical parts, which users can compare to sub-sequences selected from different example inputs to understand model decisions. For better interpretability, we design multiple constraints including diversity, stability, and locality as training objectives. Extensive experiments in different domains demonstrate that our method exhibits promising interpretability and competitive accuracy.

The light and soft characteristics of Buoyancy Assisted Lightweight Legged Unit (BALLU) robots have a great potential to provide intrinsically safe interactions in environments involving humans, unlike many heavy and rigid robots. However, their unique and sensitive dynamics impose challenges to obtaining robust control policies in the real world. In this work, we demonstrate robust sim-to-real transfer of control policies on the BALLU robots via system identification and our novel residual physics learning method, Environment Mimic (EnvMimic). First, we model the nonlinear dynamics of the actuators by collecting hardware data and optimizing the simulation parameters. Rather than relying on standard supervised learning formulations, we utilize deep reinforcement learning to train an external force policy to match real-world trajectories, which enables us to model residual physics with greater fidelity. We analyze the improved simulation fidelity by comparing the simulation trajectories against the real-world ones. We finally demonstrate that the improved simulator allows us to learn better walking and turning policies that can be successfully deployed on the hardware of BALLU.

Prescriptive Process Monitoring is a prominent problem in Process Mining, which consists in identifying a set of actions to be recommended with the goal of optimising a target measure of interest or Key Performance Indicator (KPI). One challenge that makes this problem difficult is the need to provide Prescriptive Process Monitoring techniques only based on temporally annotated (process) execution data, stored in, so-called execution logs, due to the lack of well crafted and human validated explicit models. In this paper we aim at proposing an AI based approach that learns, by means of Reinforcement Learning (RL), an optimal policy (almost) only from the observation of past executions and recommends the best activities to carry on for optimizing a KPI of interest. This is achieved first by learning a Markov Decision Process for the specific KPIs from data, and then by using RL training to learn the optimal policy. The approach is validated on real and synthetic datasets and compared with off-policy Deep RL approaches. The ability of our approach to compare with, and often overcome, Deep RL approaches provides a contribution towards the exploitation of white box RL techniques in scenarios where only temporal execution data are available.

We present DiffXPBD, a novel and efficient analytical formulation for the differentiable position-based simulation of compliant constrained dynamics (XPBD). Our proposed method allows computation of gradients of numerous parameters with respect to a goal function simultaneously leveraging a performant simulation model. The method is efficient, thus enabling differentiable simulations of high resolution geometries and degrees of freedom (DoFs). Collisions are naturally included in the framework. Our differentiable model allows a user to easily add additional optimization variables. Every control variable gradient requires the computation of only a few partial derivatives which can be computed using automatic differentiation code. We demonstrate the efficacy of the method with examples such as elastic material parameter estimation, initial value optimization, optimizing for underlying body shape and pose by only observing the clothing, and optimizing a time-varying external force sequence to match sparse keyframe shapes at specific times. Our approach demonstrates excellent efficiency and we demonstrate this on high resolution meshes with optimizations involving over 26 million degrees of freedom. Making an existing solver differentiable requires only a few modifications and the model is compatible with both modern CPU and GPU multi-core hardware.

Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids (in Lagrangian descriptions). Existing approaches, however, require the supervision of consecutive particle properties, including positions and velocities. In this paper, we consider a partially observable scenario known as fluid dynamics grounding, that is, inferring the state transitions and interactions within the fluid particle systems from sequential visual observations of the fluid surface. We propose a differentiable two-stage network named NeuroFluid. Our approach consists of (i) a particle-driven neural renderer, which involves fluid physical properties into the volume rendering function, and (ii) a particle transition model optimized to reduce the differences between the rendered and the observed images. NeuroFluid provides the first solution to unsupervised learning of particle-based fluid dynamics by training these two models jointly. It is shown to reasonably estimate the underlying physics of fluids with different initial shapes, viscosity, and densities. It is a potential alternative approach to understanding complex fluid mechanics, such as turbulence, that are difficult to model using traditional methods of mathematical physics.

Large knowledge graphs often grow to store temporal facts that model the dynamic relations or interactions of entities along the timeline. Since such temporal knowledge graphs often suffer from incompleteness, it is important to develop time-aware representation learning models that help to infer the missing temporal facts. While the temporal facts are typically evolving, it is observed that many facts often show a repeated pattern along the timeline, such as economic crises and diplomatic activities. This observation indicates that a model could potentially learn much from the known facts appeared in history. To this end, we propose a new representation learning model for temporal knowledge graphs, namely CyGNet, based on a novel timeaware copy-generation mechanism. CyGNet is not only able to predict future facts from the whole entity vocabulary, but also capable of identifying facts with repetition and accordingly predicting such future facts with reference to the known facts in the past. We evaluate the proposed method on the knowledge graph completion task using five benchmark datasets. Extensive experiments demonstrate the effectiveness of CyGNet for predicting future facts with repetition as well as de novo fact prediction.

Most algorithms for representation learning and link prediction in relational data have been designed for static data. However, the data they are applied to usually evolves with time, such as friend graphs in social networks or user interactions with items in recommender systems. This is also the case for knowledge bases, which contain facts such as (US, has president, B. Obama, [2009-2017]) that are valid only at certain points in time. For the problem of link prediction under temporal constraints, i.e., answering queries such as (US, has president, ?, 2012), we propose a solution inspired by the canonical decomposition of tensors of order 4. We introduce new regularization schemes and present an extension of ComplEx (Trouillon et al., 2016) that achieves state-of-the-art performance. Additionally, we propose a new dataset for knowledge base completion constructed from Wikidata, larger than previous benchmarks by an order of magnitude, as a new reference for evaluating temporal and non-temporal link prediction methods.

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