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Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at //github.com/zoom-wang112358/MOLLEO

Detecting undesired process behavior is one of the main tasks of process mining and various conformance-checking techniques have been developed to this end. These techniques typically require a normative process model as input, specifically designed for the processes to be analyzed. Such models are rarely available, though, and their creation involves considerable manual effort.However, reference process models serve as best-practice templates for organizational processes in a plethora of domains, containing valuable knowledge about general behavioral relations in well-engineered processes. These general models can thus mitigate the need for dedicated models by providing a basis to check for undesired behavior. Still, finding a perfectly matching reference model for a real-life event log is unrealistic because organizational needs can vary, despite similarities in process execution. Furthermore, event logs may encompass behavior related to different reference models, making traditional conformance checking impractical as it requires aligning process executions to individual models. To still use reference models for conformance checking, we propose a framework for mining declarative best-practice constraints from a reference model collection, automatically selecting constraints that are relevant for a given event log, and checking for best-practice violations. We demonstrate the capability of our framework to detect best-practice violations through an evaluation based on real-world process model collections and event logs.

To efficiently find an optimum parameter combination in a large-scale problem, it is a key to convert the parameters into available variables in actual machines. Specifically, quadratic unconstrained binary optimization problems are solved with the help of machine learning, e.g., factorization machines with annealing, which convert a raw parameter to binary variables. This work investigates the dependence of the convergence speed and the accuracy on binary labeling method, which can influence the cost function shape and thus the probability of being captured at a local minimum solution. By exemplifying traveling salesman problem, we propose and evaluate Gray labeling, which correlates the Hamming distance in binary labels with the traveling distance. Through numerical simulation of traveling salesman problem up to 15 cities at a limited number of iterations, the Gray labeling shows less local minima percentages and shorter traveling distances compared with natural labeling.

High order accurate Hermite methods for the wave equation on curvilinear domains are presented. Boundaries are treated using centered compatibility conditions rather than more standard one-sided approximations. Both first-order-in-time (FOT) and second-order-in-time (SOT) Hermite schemes are developed. Hermite methods use the solution and multiple derivatives as unknowns and achieve space-time orders of accuracy $2m-1$ (FOT) and $2m$ (SOT) for methods using $(m+1)^d$ degree of freedom per node in $d$ dimensions. The compatibility boundary conditions (CBCs) are based on taking time derivatives of the boundary conditions and using the governing equations to replace the time derivatives with spatial derivatives. These resulting constraint equations augment the Hermite scheme on the boundary. The solvability of the equations resulting from the compatibility conditions are analyzed. Numerical examples demonstrate the accuracy and stability of the new schemes in two dimensions.

The sample efficiency of Bayesian optimization algorithms depends on carefully crafted acquisition functions (AFs) guiding the sequential collection of function evaluations. The best-performing AF can vary significantly across optimization problems, often requiring ad-hoc and problem-specific choices. This work tackles the challenge of designing novel AFs that perform well across a variety of experimental settings. Based on FunSearch, a recent work using Large Language Models (LLMs) for discovery in mathematical sciences, we propose FunBO, an LLM-based method that can be used to learn new AFs written in computer code by leveraging access to a limited number of evaluations for a set of objective functions. We provide the analytic expression of all discovered AFs and evaluate them on various global optimization benchmarks and hyperparameter optimization tasks. We show how FunBO identifies AFs that generalize well in and out of the training distribution of functions, thus outperforming established general-purpose AFs and achieving competitive performance against AFs that are customized to specific function types and are learned via transfer-learning algorithms.

Collaborative filtering (CF) is an essential technique in recommender systems that provides personalized recommendations by only leveraging user-item interactions. However, most CF methods represent users and items as fixed points in the latent space, lacking the ability to capture uncertainty. While probabilistic embedding is proposed to intergrate uncertainty, they suffer from several limitations when introduced to graph-based recommender systems. Graph convolutional network framework would confuse the semantic of uncertainty in the nodes, and similarity measured by Kullback-Leibler (KL) divergence suffers from degradation problem and demands an exponential number of samples. To address these challenges, we propose a novel approach, called the Wasserstein dependent Graph Attention network (W-GAT), for collaborative filtering with uncertainty. We utilize graph attention network and Wasserstein distance to learn Gaussian embedding for each user and item. Additionally, our method incorporates Wasserstein-dependent mutual information further to increase the similarity between positive pairs. Experimental results on three benchmark datasets show the superiority of W-GAT compared to several representative baselines. Extensive experimental analysis validates the effectiveness of W-GAT in capturing uncertainty by modeling the range of user preferences and categories associated with items.

The burgeoning field of on-device AI communication, where devices exchange information directly through embedded foundation models, such as language models (LMs), requires robust, efficient, and generalizable communication frameworks. However, integrating these frameworks with existing wireless systems and effectively managing noise and bit errors pose significant challenges. In this work, we introduce a practical ondevice AI communication framework, integrated with physical layer (PHY) communication functions, demonstrated through its performance on a link-level simulator. Our framework incorporates end-to-end training with channel noise to enhance resilience, incorporates vector quantized variational autoencoders (VQ-VAE) for efficient and robust communication, and utilizes pre-trained encoder-decoder transformers for improved generalization capabilities. Simulations, across various communication scenarios, reveal that our framework achieves a 50% reduction in transmission size while demonstrating substantial generalization ability and noise robustness under standardized 3GPP channel models.

We consider the problem of selecting an optimal subset of information sources for a hypothesis testing/classification task where the goal is to identify the true state of the world from a finite set of hypotheses, based on finite observation samples from the sources. In order to characterize the learning performance, we propose a misclassification penalty framework, which enables nonuniform treatment of different misclassification errors. In a centralized Bayesian learning setting, we study two variants of the subset selection problem: (i) selecting a minimum cost information set to ensure that the maximum penalty of misclassifying the true hypothesis is below a desired bound and (ii) selecting an optimal information set under a limited budget to minimize the maximum penalty of misclassifying the true hypothesis. Under certain assumptions, we prove that the objective (or constraints) of these combinatorial optimization problems are weak (or approximate) submodular, and establish high-probability performance guarantees for greedy algorithms. Further, we propose an alternate metric for information set selection which is based on the total penalty of misclassification. We prove that this metric is submodular and establish near-optimal guarantees for the greedy algorithms for both the information set selection problems. Finally, we present numerical simulations to validate our theoretical results over several randomly generated instances.

Graph neural networks (GNNs) have been demonstrated to be a powerful algorithmic model in broad application fields for their effectiveness in learning over graphs. To scale GNN training up for large-scale and ever-growing graphs, the most promising solution is distributed training which distributes the workload of training across multiple computing nodes. However, the workflows, computational patterns, communication patterns, and optimization techniques of distributed GNN training remain preliminarily understood. In this paper, we provide a comprehensive survey of distributed GNN training by investigating various optimization techniques used in distributed GNN training. First, distributed GNN training is classified into several categories according to their workflows. In addition, their computational patterns and communication patterns, as well as the optimization techniques proposed by recent work are introduced. Second, the software frameworks and hardware platforms of distributed GNN training are also introduced for a deeper understanding. Third, distributed GNN training is compared with distributed training of deep neural networks, emphasizing the uniqueness of distributed GNN training. Finally, interesting issues and opportunities in this field are discussed.

The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.