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High-dimensional problems have long been considered the Achilles' heel of Bayesian optimization algorithms. Spurred by the curse of dimensionality, a large collection of algorithms aim to make it more performant in this setting, commonly by imposing various simplifying assumptions on the objective. In this paper, we identify the degeneracies that make vanilla Bayesian optimization poorly suited to high-dimensional tasks, and further show how existing algorithms address these degeneracies through the lens of lowering the model complexity. Moreover, we propose an enhancement to the prior assumptions that are typical to vanilla Bayesian optimization algorithms, which reduces the complexity to manageable levels without imposing structural restrictions on the objective. Our modification - a simple scaling of the Gaussian process lengthscale prior with the dimensionality - reveals that standard Bayesian optimization works drastically better than previously thought in high dimensions, clearly outperforming existing state-of-the-art algorithms on multiple commonly considered real-world high-dimensional tasks.

Structure-Based Drug Design (SBDD) focuses on generating valid ligands that strongly and specifically bind to a designated protein pocket. Several methods use machine learning for SBDD to generate these ligands in 3D space, conditioned on the structure of a desired protein pocket. Recently, diffusion models have shown success here by modeling the underlying distributions of atomic positions and types. While these methods are effective in considering the structural details of the protein pocket, they often fail to explicitly consider the binding affinity. Binding affinity characterizes how tightly the ligand binds to the protein pocket, and is measured by the change in free energy associated with the binding process. It is one of the most crucial metrics for benchmarking the effectiveness of the interaction between a ligand and protein pocket. To address this, we propose BADGER: Binding Affinity Diffusion Guidance with Enhanced Refinement. BADGER is a general guidance method to steer the diffusion sampling process towards improved protein-ligand binding, allowing us to adjust the distribution of the binding affinity between ligands and proteins. Our method is enabled by using a neural network (NN) to model the energy function, which is commonly approximated by AutoDock Vina (ADV). ADV's energy function is non-differentiable, and estimates the affinity based on the interactions between a ligand and target protein receptor. By using a NN as a differentiable energy function proxy, we utilize the gradient of our learned energy function as a guidance method on top of any trained diffusion model. We show that our method improves the binding affinity of generated ligands to their protein receptors by up to 60\%, significantly surpassing previous machine learning methods. We also show that our guidance method is flexible and can be easily applied to other diffusion-based SBDD frameworks.

Accurate estimation of queuing delays is crucial for designing and optimizing communication networks, particularly in the context of Deterministic Networking (DetNet) scenarios. This study investigates the approximation of Internet queuing delays using an M/M/1 envelope model, which provides a simple methodology to find tight upper bounds of real delay percentiles. Real traffic statistics collected at large Internet Exchange Points (like Amsterdam and San Francisco) have been used to fit polynomial regression models for transforming packet queuing delays into the M/M/1 envelope models. We finally propose a methodology for providing delay percentiles in DetNet scenarios where tight latency guarantees need to be assured.

Combinatorial Optimization is crucial to numerous real-world applications, yet still presents challenges due to its (NP-)hard nature. Amongst existing approaches, heuristics often offer the best trade-off between quality and scalability, making them suitable for industrial use. While Reinforcement Learning (RL) offers a flexible framework for designing heuristics, its adoption over handcrafted heuristics remains incomplete within industrial solvers. Existing learned methods still lack the ability to adapt to specific instances and fully leverage the available computational budget. The current best methods either rely on a collection of pre-trained policies, or on data-inefficient fine-tuning; hence failing to fully utilize newly available information within the constraints of the budget. In response, we present MEMENTO, an RL approach that leverages memory to improve the adaptation of neural solvers at inference time. MEMENTO enables updating the action distribution dynamically based on the outcome of previous decisions. We validate its effectiveness on benchmark problems, in particular Traveling Salesman and Capacitated Vehicle Routing, demonstrating it can successfully be combined with standard methods to boost their performance under a given budget, both in and out-of-distribution, improving their performance on all 12 evaluated tasks.

We propose a new method for combining in situ buoy measurements with Earth system models (ESMs) to improve the accuracy of temperature predictions in the ocean. The technique utilizes the dynamics \textit{and} modes identified in ESMs alongside buoy measurements to improve accuracy while preserving features such as seasonality. We use this technique, which we call Dynamic Basis Function Interpolation, to correct errors in localized temperature predictions made by the Model for Prediction Across Scales Ocean component (MPAS-O) with the Global Drifter Program's in situ ocean buoy dataset.

Acoustic features play an important role in improving the quality of the synthesised speech. Currently, the Mel spectrogram is a widely employed acoustic feature in most acoustic models. However, due to the fine-grained loss caused by its Fourier transform process, the clarity of speech synthesised by Mel spectrogram is compromised in mutant signals. In order to obtain a more detailed Mel spectrogram, we propose a Mel spectrogram enhancement paradigm based on the continuous wavelet transform (CWT). This paradigm introduces an additional task: a more detailed wavelet spectrogram, which like the post-processing network takes as input the Mel spectrogram output by the decoder. We choose Tacotron2 and Fastspeech2 for experimental validation in order to test autoregressive (AR) and non-autoregressive (NAR) speech systems, respectively. The experimental results demonstrate that the speech synthesised using the model with the Mel spectrogram enhancement paradigm exhibits higher MOS, with an improvement of 0.14 and 0.09 compared to the baseline model, respectively. These findings provide some validation for the universality of the enhancement paradigm, as they demonstrate the success of the paradigm in different architectures.

Machine unlearning is an emerging technology that has come to attract widespread attention. A number of factors, including regulations and laws, privacy, and usability concerns, have resulted in this need to allow a trained model to forget some of its training data. Existing studies of machine unlearning mainly focus on unlearning requests that forget a cluster of instances or all instances from one class. While these approaches are effective in removing instances, they do not scale to scenarios where partial targets within an instance need to be forgotten. For example, one would like to only unlearn a person from all instances that simultaneously contain the person and other targets. Directly migrating instance-level unlearning to target-level unlearning will reduce the performance of the model after the unlearning process, or fail to erase information completely. To address these concerns, we have proposed a more effective and efficient unlearning scheme that focuses on removing partial targets from the model, which we name "target unlearning". Specifically, we first construct an essential graph data structure to describe the relationships between all important parameters that are selected based on the model explanation method. After that, we simultaneously filter parameters that are also important for the remaining targets and use the pruning-based unlearning method, which is a simple but effective solution to remove information about the target that needs to be forgotten. Experiments with different training models on various datasets demonstrate the effectiveness of the proposed approach.

Unmanned Aerial Vehicles (UAVs) have become increasingly popular in various applications, especially with the emergence of 6G systems and networks. However, their widespread adoption has also led to concerns regarding security vulnerabilities, making the development of reliable intrusion detection systems (IDS) essential for ensuring UAVs safety and mission success. This paper presents a new IDS for UAV networks. A binary-tuple representation was used for encoding class labels, along with a deep learning-based approach employed for classification. The proposed system enhances the intrusion detection by capturing complex class relationships and temporal network patterns. Moreover, a cross-correlation study between common features of different UAVs was conducted to discard correlated features that might mislead the classification of the proposed IDS. The full study was carried out using the UAV-IDS-2020 dataset, and we assessed the performance of the proposed IDS using different evaluation metrics. The experimental results highlighted the effectiveness of the proposed multiclass classifier model with an accuracy of 95%.

Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.

How can we estimate the importance of nodes in a knowledge graph (KG)? A KG is a multi-relational graph that has proven valuable for many tasks including question answering and semantic search. In this paper, we present GENI, a method for tackling the problem of estimating node importance in KGs, which enables several downstream applications such as item recommendation and resource allocation. While a number of approaches have been developed to address this problem for general graphs, they do not fully utilize information available in KGs, or lack flexibility needed to model complex relationship between entities and their importance. To address these limitations, we explore supervised machine learning algorithms. In particular, building upon recent advancement of graph neural networks (GNNs), we develop GENI, a GNN-based method designed to deal with distinctive challenges involved with predicting node importance in KGs. Our method performs an aggregation of importance scores instead of aggregating node embeddings via predicate-aware attention mechanism and flexible centrality adjustment. In our evaluation of GENI and existing methods on predicting node importance in real-world KGs with different characteristics, GENI achieves 5-17% higher NDCG@100 than the state of the art.