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Transformer-based models have achieved remarkable success in various Natural Language Processing (NLP) tasks, yet their ability to handle long documents is constrained by computational limitations. Traditional approaches, such as truncating inputs, sparse self-attention, and chunking, attempt to mitigate these issues, but they often lead to information loss and hinder the model's ability to capture long-range dependencies. In this paper, we introduce ChuLo, a novel chunk representation method for long document classification that addresses these limitations. Our ChuLo groups input tokens using unsupervised keyphrase extraction, emphasizing semantically important keyphrase based chunk to retain core document content while reducing input length. This approach minimizes information loss and improves the efficiency of Transformer-based models. Preserving all tokens in long document understanding, especially token classification tasks, is especially important to ensure that fine-grained annotations, which depend on the entire sequence context, are not lost. We evaluate our method on multiple long document classification tasks and long document token classification tasks, demonstrating its effectiveness through comprehensive qualitative and quantitative analyses.

Large Language Models (LLMs) have demonstrated remarkable capabilities in generating human-like text, but their output may not be aligned with the user or even produce harmful content. This paper presents a novel approach to detect and steer concepts such as toxicity before generation. We introduce the Sparse Conditioned Autoencoder (SCAR), a single trained module that extends the otherwise untouched LLM. SCAR ensures full steerability, towards and away from concepts (e.g., toxic content), without compromising the quality of the model's text generation on standard evaluation benchmarks. We demonstrate the effective application of our approach through a variety of concepts, including toxicity, safety, and writing style alignment. As such, this work establishes a robust framework for controlling LLM generations, ensuring their ethical and safe deployment in real-world applications.

Recurrent Neural Networks (RNNs) are widely recognized for their proficiency in modeling temporal dependencies, making them highly prevalent in sequential data processing applications. Nevertheless, vanilla RNNs are confronted with the well-known issue of gradient vanishing and exploding, posing a significant challenge for learning and establishing long-range dependencies. Additionally, gated RNNs tend to be over-parameterized, resulting in poor computational efficiency and network generalization. To address these challenges, this paper proposes a novel Delayed Memory Unit (DMU). The DMU incorporates a delay line structure along with delay gates into vanilla RNN, thereby enhancing temporal interaction and facilitating temporal credit assignment. Specifically, the DMU is designed to directly distribute the input information to the optimal time instant in the future, rather than aggregating and redistributing it over time through intricate network dynamics. Our proposed DMU demonstrates superior temporal modeling capabilities across a broad range of sequential modeling tasks, utilizing considerably fewer parameters than other state-of-the-art gated RNN models in applications such as speech recognition, radar gesture recognition, ECG waveform segmentation, and permuted sequential image classification.

Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We present LLM4Mat-Bench, the largest benchmark to date for evaluating the performance of LLMs in predicting the properties of crystalline materials. LLM4Mat-Bench contains about 1.9M crystal structures in total, collected from 10 publicly available materials data sources, and 45 distinct properties. LLM4Mat-Bench features different input modalities: crystal composition, CIF, and crystal text description, with 4.7M, 615.5M, and 3.1B tokens in total for each modality, respectively. We use LLM4Mat-Bench to fine-tune models with different sizes, including LLM-Prop and MatBERT, and provide zero-shot and few-shot prompts to evaluate the property prediction capabilities of LLM-chat-like models, including Llama, Gemma, and Mistral. The results highlight the challenges of general-purpose LLMs in materials science and the need for task-specific predictive models and task-specific instruction-tuned LLMs in materials property prediction.

Graph Neural Networks (GNNs) are a powerful technique for machine learning on graph-structured data, yet they pose interpretability challenges, especially for non-expert users. Existing GNN explanation methods often yield technical outputs such as subgraphs and feature importance scores, which are not easily understood. Building on recent insights from social science and other Explainable AI (XAI) methods, we propose GraphXAIN, a natural language narrative that explains individual predictions made by GNNs. We present a model-agnostic and explainer-agnostic XAI approach that complements graph explainers by generating GraphXAINs, using Large Language Models (LLMs) and integrating graph data, individual predictions from GNNs, explanatory subgraphs, and feature importances. We define XAI Narratives and XAI Descriptions, highlighting their distinctions and emphasizing the importance of narrative principles in effective explanations. By incorporating natural language narratives, our approach supports graph practitioners and non-expert users, aligning with social science research on explainability and enhancing user understanding and trust in complex GNN models. We demonstrate GraphXAIN's capabilities on a real-world graph dataset, illustrating how its generated narratives can aid understanding compared to traditional graph explainer outputs or other descriptive explanation methods.

Large Language Models (LLMs) have become essential in advancing natural language processing (NLP) tasks, but their sequential token generation limits inference speed. Multi-Draft Speculative Decoding (MDSD) offers a promising solution by using a smaller draft model to generate multiple token sequences, which the target LLM verifies in parallel. However, current heuristic approaches, such as Recursive Rejection Sampling (RRS), suffer from low acceptance rates in subsequent drafts, limiting the advantages of using multiple drafts. Meanwhile, Optimal Transport with Membership Cost (OTM) can theoretically improve acceptance rates, but its computational cost is too high for real-time use. We present SpecHub, a novel, efficient sampling-verification method for MDSD that improves acceptance rates with only linear computational overhead. By simplifying the OTM problem into a compact Linear Programming model, SpecHub significantly reduces computational complexity. It further accelerates sampling by leveraging a sparse joint distribution, focusing computation on high-probability token sequences. In extensive experiments, Spechub consistently generates 0.05-0.27 and 0.02-0.16 more tokens per step than RRS and RRS without replacement. We attach our code at \url{//github.com/MasterGodzilla/Speculative_decoding_OT}.

Large Language Models (LLMs) have significantly advanced code generation but often require substantial resources and tend to over-generalize, limiting their efficiency for specific tasks. Fine-tuning smaller, open-source LLMs presents a viable alternative; however, it typically lags behind cutting-edge models due to supervised fine-tuning's reliance solely on correct code examples, which restricts the model's ability to learn from its own mistakes and adapt to diverse programming challenges. To bridge this gap, we introduce CodeLutra, a novel framework that enhances low-performing LLMs by leveraging both successful and failed code generation attempts. Unlike conventional fine-tuning, CodeLutra employs an iterative preference learning mechanism to compare correct and incorrect solutions as well as maximize the likelihood of correct codes. Through continuous iterative refinement, CodeLutra enables smaller LLMs to match or surpass GPT-4's performance in various code generation tasks without relying on vast external datasets or larger auxiliary models. On a challenging data analysis task, using just 500 samples improved Llama-3-8B's accuracy from 28.2% to 48.6%, approaching GPT-4's performance. These results highlight CodeLutra's potential to close the gap between open-source and closed-source models, making it a promising approach in the field of code generation.

Graph Neural Networks (GNNs) are widely used for analyzing graph-structured data. Most GNN methods are highly sensitive to the quality of graph structures and usually require a perfect graph structure for learning informative embeddings. However, the pervasiveness of noise in graphs necessitates learning robust representations for real-world problems. To improve the robustness of GNN models, many studies have been proposed around the central concept of Graph Structure Learning (GSL), which aims to jointly learn an optimized graph structure and corresponding representations. Towards this end, in the presented survey, we broadly review recent progress of GSL methods for learning robust representations. Specifically, we first formulate a general paradigm of GSL, and then review state-of-the-art methods classified by how they model graph structures, followed by applications that incorporate the idea of GSL in other graph tasks. Finally, we point out some issues in current studies and discuss future directions.

Convolutional Neural Networks (CNNs) have gained significant traction in the field of machine learning, particularly due to their high accuracy in visual recognition. Recent works have pushed the performance of GPU implementations of CNNs to significantly improve their classification and training times. With these improvements, many frameworks have become available for implementing CNNs on both CPUs and GPUs, with no support for FPGA implementations. In this work we present a modified version of the popular CNN framework Caffe, with FPGA support. This allows for classification using CNN models and specialized FPGA implementations with the flexibility of reprogramming the device when necessary, seamless memory transactions between host and device, simple-to-use test benches, and the ability to create pipelined layer implementations. To validate the framework, we use the Xilinx SDAccel environment to implement an FPGA-based Winograd convolution engine and show that the FPGA layer can be used alongside other layers running on a host processor to run several popular CNNs (AlexNet, GoogleNet, VGG A, Overfeat). The results show that our framework achieves 50 GFLOPS across 3x3 convolutions in the benchmarks. This is achieved within a practical framework, which will aid in future development of FPGA-based CNNs.