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Self-supervised molecular representation learning is critical for molecule-based tasks such as AI-assisted drug discovery. Recent studies consider leveraging both 2D and 3D information for representation learning, with straightforward alignment strategies that treat each modality separately. In this work, we introduce a novel "blend-then-predict" self-supervised learning method (MoleBLEND), which blends atom relations from different modalities into one unified relation matrix for encoding, then recovers modality-specific information for both 2D and 3D structures. By treating atom relationships as anchors, seemingly dissimilar 2D and 3D manifolds are aligned and integrated at fine-grained relation-level organically. Extensive experiments show that MoleBLEND achieves state-of-the-art performance across major 2D/3D benchmarks. We further provide theoretical insights from the perspective of mutual-information maximization, demonstrating that our method unifies contrastive, generative (inter-modal prediction) and mask-then-predict (intra-modal prediction) objectives into a single cohesive blend-then-predict framework.

Safe exploration aims at addressing the limitations of Reinforcement Learning (RL) in safety-critical scenarios, where failures during trial-and-error learning may incur high costs. Several methods exist to incorporate external knowledge or to use proximal sensor data to limit the exploration of unsafe states. However, reducing exploration risks in unknown environments, where an agent must discover safety threats during exploration, remains challenging. In this paper, we target the problem of safe exploration by guiding the training with counterexamples of the safety requirement. Our method abstracts both continuous and discrete state-space systems into compact abstract models representing the safety-relevant knowledge acquired by the agent during exploration. We then exploit probabilistic counterexample generation to construct minimal simulation submodels eliciting safety requirement violations, where the agent can efficiently train offline to refine its policy towards minimising the risk of safety violations during the subsequent online exploration. We demonstrate our method's effectiveness in reducing safety violations during online exploration in preliminary experiments by an average of 40.3% compared with QL and DQN standard algorithms and 29.1% compared with previous related work, while achieving comparable cumulative rewards with respect to unrestricted exploration and alternative approaches.

Robotic manipulation of slender objects is challenging, especially when the induced deformations are large and nonlinear. Traditionally, learning-based control approaches, such as imitation learning, have been used to address deformable material manipulation. These approaches lack generality and often suffer critical failure from a simple switch of material, geometric, and/or environmental (e.g., friction) properties. This article tackles a fundamental but difficult deformable manipulation task: forming a predefined fold in paper with only a single manipulator. A data-driven framework combining physically-accurate simulation and machine learning is used to train a deep neural network capable of predicting the external forces induced on the manipulated paper given a grasp position. We frame the problem using scaling analysis, resulting in a control framework robust against material and geometric changes. Path planning is then carried out over the generated "neural force manifold" to produce robot manipulation trajectories optimized to prevent sliding, with offline trajectory generation finishing 15$\times$ faster than previous physics-based folding methods. The inference speed of the trained model enables the incorporation of real-time visual feedback to achieve closed-loop sensorimotor control. Real-world experiments demonstrate that our framework can greatly improve robotic manipulation performance compared to state-of-the-art folding strategies, even when manipulating paper objects of various materials and shapes.

Reinforcement learning has been successful across several applications in which agents have to learn to act in environments with sparse feedback. However, despite this empirical success there is still a lack of theoretical understanding of how the parameters of reinforcement learning models and the features used to represent states interact to control the dynamics of learning. In this work, we use concepts from statistical physics, to study the typical case learning curves for temporal difference learning of a value function with linear function approximators. Our theory is derived under a Gaussian equivalence hypothesis where averages over the random trajectories are replaced with temporally correlated Gaussian feature averages and we validate our assumptions on small scale Markov Decision Processes. We find that the stochastic semi-gradient noise due to subsampling the space of possible episodes leads to significant plateaus in the value error, unlike in traditional gradient descent dynamics. We study how learning dynamics and plateaus depend on feature structure, learning rate, discount factor, and reward function. We then analyze how strategies like learning rate annealing and reward shaping can favorably alter learning dynamics and plateaus. To conclude, our work introduces new tools to open a new direction towards developing a theory of learning dynamics in reinforcement learning.

This paper presents a novel approach for text/speech-driven animation of a photo-realistic head model based on blend-shape geometry, dynamic textures, and neural rendering. Training a VAE for geometry and texture yields a parametric model for accurate capturing and realistic synthesis of facial expressions from a latent feature vector. Our animation method is based on a conditional CNN that transforms text or speech into a sequence of animation parameters. In contrast to previous approaches, our animation model learns disentangling/synthesizing different acting-styles in an unsupervised manner, requiring only phonetic labels that describe the content of training sequences. For realistic real-time rendering, we train a U-Net that refines rasterization-based renderings by computing improved pixel colors and a foreground matte. We compare our framework qualitatively/quantitatively against recent methods for head modeling as well as facial animation and evaluate the perceived rendering/animation quality in a user-study, which indicates large improvements compared to state-of-the-art approaches

In the field of Artificial Intelligence (AI) and Machine Learning (ML), the approximation of unknown target functions $y=f(\mathbf{x})$ using limited instances $S={(\mathbf{x^{(i)}},y^{(i)})}$, where $\mathbf{x^{(i)}} \in D$ and $D$ represents the domain of interest, is a common objective. We refer to $S$ as the training set and aim to identify a low-complexity mathematical model that can effectively approximate this target function for new instances $\mathbf{x}$. Consequently, the model's generalization ability is evaluated on a separate set $T=\{\mathbf{x^{(j)}}\} \subset D$, where $T \neq S$, frequently with $T \cap S = \emptyset$, to assess its performance beyond the training set. However, certain applications require accurate approximation not only within the original domain $D$ but also in an extended domain $D'$ that encompasses $D$. This becomes particularly relevant in scenarios involving the design of new structures, where minimizing errors in approximations is crucial. For example, when developing new materials through data-driven approaches, the AI/ML system can provide valuable insights to guide the design process by serving as a surrogate function. Consequently, the learned model can be employed to facilitate the design of new laboratory experiments. In this paper, we propose a method for multivariate regression based on iterative fitting of a continued fraction, incorporating additive spline models. We compare the performance of our method with established techniques, including AdaBoost, Kernel Ridge, Linear Regression, Lasso Lars, Linear Support Vector Regression, Multi-Layer Perceptrons, Random Forests, Stochastic Gradient Descent, and XGBoost. To evaluate these methods, we focus on an important problem in the field: predicting the critical temperature of superconductors based on physical-chemical characteristics.

Learning multi-agent system dynamics has been extensively studied for various real-world applications, such as molecular dynamics in biology. Most of the existing models are built to learn single system dynamics from observed historical data and predict the future trajectory. In practice, however, we might observe multiple systems that are generated across different environments, which differ in latent exogenous factors such as temperature and gravity. One simple solution is to learn multiple environment-specific models, but it fails to exploit the potential commonalities among the dynamics across environments and offers poor prediction results where per-environment data is sparse or limited. Here, we present GG-ODE (Generalized Graph Ordinary Differential Equations), a machine learning framework for learning continuous multi-agent system dynamics across environments. Our model learns system dynamics using neural ordinary differential equations (ODE) parameterized by Graph Neural Networks (GNNs) to capture the continuous interaction among agents. We achieve the model generalization by assuming the dynamics across different environments are governed by common physics laws that can be captured via learning a shared ODE function. The distinct latent exogenous factors learned for each environment are incorporated into the ODE function to account for their differences. To improve model performance, we additionally design two regularization losses to (1) enforce the orthogonality between the learned initial states and exogenous factors via mutual information minimization; and (2) reduce the temporal variance of learned exogenous factors within the same system via contrastive learning. Experiments over various physical simulations show that our model can accurately predict system dynamics, especially in the long range, and can generalize well to new systems with few observations.

Ensuring the safety of human workers in a collaborative environment with robots is of utmost importance. Although accurate pose prediction models can help prevent collisions between human workers and robots, they are still susceptible to critical errors. In this study, we propose a novel approach called deep ensembles of temporal graph neural networks (DE-TGN) that not only accurately forecast human motion but also provide a measure of prediction uncertainty. By leveraging deep ensembles and employing stochastic Monte-Carlo dropout sampling, we construct a volumetric field representing a range of potential future human poses based on covariance ellipsoids. To validate our framework, we conducted experiments using three motion capture datasets including Human3.6M, and two human-robot interaction scenarios, achieving state-of-the-art prediction error. Moreover, we discovered that deep ensembles not only enable us to quantify uncertainty but also improve the accuracy of our predictions.

Chronic stress can significantly affect physical and mental health. The advent of wearable technology allows for the tracking of physiological signals, potentially leading to innovative stress prediction and intervention methods. However, challenges such as label scarcity and data heterogeneity render stress prediction difficult in practice. To counter these issues, we have developed a multimodal personalized stress prediction system using wearable biosignal data. We employ self-supervised learning (SSL) to pre-train the models on each subject's data, allowing the models to learn the baseline dynamics of the participant's biosignals prior to fine-tuning the stress prediction task. We test our model on the Wearable Stress and Affect Detection (WESAD) dataset, demonstrating that our SSL models outperform non-SSL models while utilizing less than 5% of the annotations. These results suggest that our approach can personalize stress prediction to each user with minimal annotations. This paradigm has the potential to enable personalized prediction of a variety of recurring health events using complex multimodal data streams.