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Deep learning for Hamiltonian regression of quantum systems in material research necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the expressiveness of networks remains an elusive challenge due to the restriction to non-linear mappings on guaranteeing theoretical equivariance. To alleviate the covariance-expressiveness dilemma, we propose a hybrid framework with two cascaded regression stages. The first stage, with a theoretically-guaranteed covariant neural network modeling symmetry properties of 3D atom systems, yields theoretically covariant features and baseline Hamiltonian predictions, assisting the second stage in learning covariance. Meanwhile, the second stage, powered by a non-linear 3D graph Transformer network we propose for structural modeling of 3D atomic systems, refines the first stage's output as a fine-grained prediction of Hamiltonians with better expressiveness capability. The combination of a theoretically covariant yet inevitably less expressive model with a highly expressive non-linear network enables precise, generalizable predictions while maintaining robust covariance under coordinate transformations. Our method achieves state-of-the-art performance in Hamiltonian prediction for electronic structure calculations, confirmed through experiments on five crystalline material databases.

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This thesis explores the generation of local explanations for already deployed machine learning models, aiming to identify optimal conditions for producing meaningful explanations considering both data and user requirements. The primary goal is to develop methods for generating explanations for any model while ensuring that these explanations remain faithful to the underlying model and comprehensible to the users. The thesis is divided into two parts. The first enhances a widely used rule-based explanation method. It then introduces a novel approach for evaluating the suitability of linear explanations to approximate a model. Additionally, it conducts a comparative experiment between two families of counterfactual explanation methods to analyze the advantages of one over the other. The second part focuses on user experiments to assess the impact of three explanation methods and two distinct representations. These experiments measure how users perceive their interaction with the model in terms of understanding and trust, depending on the explanations and representations. This research contributes to a better explanation generation, with potential implications for enhancing the transparency, trustworthiness, and usability of deployed AI systems.

Is preferred tokenization for humans also preferred for machine-learning (ML) models? This study examines the relations between preferred tokenization for humans (appropriateness and readability) and one for ML models (performance on an NLP task). The question texts of the Japanese commonsense question-answering dataset are tokenized with six different tokenizers, and the performances of human annotators and ML models were compared. Furthermore, we analyze relations among performance of answers by human and ML model, the appropriateness of tokenization for human, and response time to questions by human. This study provides a quantitative investigation result that shows that preferred tokenizations for humans and ML models are not necessarily always the same. The result also implies that existing methods using language models for tokenization could be a good compromise both for human and ML models.

Is preferred tokenization for humans also preferred for machine-learning (ML) models? This study examines the relations between preferred tokenization for humans (appropriateness and readability) and one for ML models (performance on an NLP task). The question texts of the Japanese commonsense question-answering dataset are tokenized with six different tokenizers, and the performances of human annotators and ML models were compared. Furthermore, we analyze relations among performance of answers by human and ML model, the appropriateness of tokenization for human, and response time to questions by human. This study provides a quantitative investigation result that shows that preferred tokenizations for humans and ML models are not necessarily always the same. The result also implies that existing methods using language models for tokenization could be a good compromise both for human and ML models.

With the widespread adoption of large language models (LLMs) in numerous applications, the challenge of factuality and the propensity for hallucinations raises significant concerns. To address this issue, particularly in retrieval-augmented in-context learning, we introduce the hierarchical graph of thoughts (HGOT), a structured, multi-layered graph approach designed to enhance the retrieval of pertinent passages during in-context learning. The framework utilizes the emergent planning capabilities of LLMs, employing the divide-and-conquer strategy to break down complex queries into manageable sub-queries. It refines self-consistency majority voting for answer selection, which incorporates the recently proposed citation recall and precision metrics to assess the quality of thoughts, linking an answer's credibility intrinsically to the thought's quality. This methodology introduces a weighted system in majority voting, prioritizing answers based on the citation quality of their thoughts. Additionally, we propose a scoring mechanism for evaluating retrieved passages, considering factors such as citation frequency and quality, self-consistency confidence, and the retrieval module's ranking. Experiments reveal that HGOT outperforms other retrieval-augmented in-context learning methods, including Demonstrate-Search-Predict (DSP), ReAct, Self-Ask, and Retrieve-then-Read on different datasets by as much as $7\%$, demonstrating its efficacy in enhancing the factuality of LLMs.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs. Code: //github.com/facebookresearch/SSLForPDEs.

In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.

In light of the emergence of deep reinforcement learning (DRL) in recommender systems research and several fruitful results in recent years, this survey aims to provide a timely and comprehensive overview of the recent trends of deep reinforcement learning in recommender systems. We start with the motivation of applying DRL in recommender systems. Then, we provide a taxonomy of current DRL-based recommender systems and a summary of existing methods. We discuss emerging topics and open issues, and provide our perspective on advancing the domain. This survey serves as introductory material for readers from academia and industry into the topic and identifies notable opportunities for further research.

Data augmentation, the artificial creation of training data for machine learning by transformations, is a widely studied research field across machine learning disciplines. While it is useful for increasing the generalization capabilities of a model, it can also address many other challenges and problems, from overcoming a limited amount of training data over regularizing the objective to limiting the amount data used to protect privacy. Based on a precise description of the goals and applications of data augmentation (C1) and a taxonomy for existing works (C2), this survey is concerned with data augmentation methods for textual classification and aims to achieve a concise and comprehensive overview for researchers and practitioners (C3). Derived from the taxonomy, we divided more than 100 methods into 12 different groupings and provide state-of-the-art references expounding which methods are highly promising (C4). Finally, research perspectives that may constitute a building block for future work are given (C5).

Influenced by the stunning success of deep learning in computer vision and language understanding, research in recommendation has shifted to inventing new recommender models based on neural networks. In recent years, we have witnessed significant progress in developing neural recommender models, which generalize and surpass traditional recommender models owing to the strong representation power of neural networks. In this survey paper, we conduct a systematic review on neural recommender models, aiming to summarize the field to facilitate future progress. Distinct from existing surveys that categorize existing methods based on the taxonomy of deep learning techniques, we instead summarize the field from the perspective of recommendation modeling, which could be more instructive to researchers and practitioners working on recommender systems. Specifically, we divide the work into three types based on the data they used for recommendation modeling: 1) collaborative filtering models, which leverage the key source of user-item interaction data; 2) content enriched models, which additionally utilize the side information associated with users and items, like user profile and item knowledge graph; and 3) context enriched models, which account for the contextual information associated with an interaction, such as time, location, and the past interactions. After reviewing representative works for each type, we finally discuss some promising directions in this field, including benchmarking recommender systems, graph reasoning based recommendation models, and explainable and fair recommendations for social good.

This paper focuses on two fundamental tasks of graph analysis: community detection and node representation learning, which capture the global and local structures of graphs, respectively. In the current literature, these two tasks are usually independently studied while they are actually highly correlated. We propose a probabilistic generative model called vGraph to learn community membership and node representation collaboratively. Specifically, we assume that each node can be represented as a mixture of communities, and each community is defined as a multinomial distribution over nodes. Both the mixing coefficients and the community distribution are parameterized by the low-dimensional representations of the nodes and communities. We designed an effective variational inference algorithm which regularizes the community membership of neighboring nodes to be similar in the latent space. Experimental results on multiple real-world graphs show that vGraph is very effective in both community detection and node representation learning, outperforming many competitive baselines in both tasks. We show that the framework of vGraph is quite flexible and can be easily extended to detect hierarchical communities.

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