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Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they currently fall short in being practical materials science tools. In this position paper, we show relevant failure cases of LLMs in materials science that reveal current limitations of LLMs related to comprehending and reasoning over complex, interconnected materials science knowledge. Given those shortcomings, we outline a framework for developing Materials Science LLMs (MatSci-LLMs) that are grounded in materials science knowledge and hypothesis generation followed by hypothesis testing. The path to attaining performant MatSci-LLMs rests in large part on building high-quality, multi-modal datasets sourced from scientific literature where various information extraction challenges persist. As such, we describe key materials science information extraction challenges which need to be overcome in order to build large-scale, multi-modal datasets that capture valuable materials science knowledge. Finally, we outline a roadmap for applying future MatSci-LLMs for real-world materials discovery via: 1. Automated Knowledge Base Generation; 2. Automated In-Silico Material Design; and 3. MatSci-LLM Integrated Self-Driving Materials Laboratories.

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Large Language Models (LLMs) have significantly advanced software engineering (SE) tasks, with prompt engineering techniques enhancing their performance in code-related areas. However, the rapid development of foundational LLMs such as the non-reasoning model GPT-4o and the reasoning model o1 raises questions about the continued effectiveness of these prompt engineering techniques. This paper presents an extensive empirical study that reevaluates various prompt engineering techniques within the context of these advanced LLMs. Focusing on three representative SE tasks, i.e., code generation, code translation, and code summarization, we assess whether prompt engineering techniques still yield improvements with advanced models, the actual effectiveness of reasoning models compared to non-reasoning models, and whether the benefits of using these advanced models justify their increased costs. Our findings reveal that prompt engineering techniques developed for earlier LLMs may provide diminished benefits or even hinder performance when applied to advanced models. In reasoning LLMs, the ability of sophisticated built-in reasoning reduces the impact of complex prompts, sometimes making simple zero-shot prompting more effective. Furthermore, while reasoning models outperform non-reasoning models in tasks requiring complex reasoning, they offer minimal advantages in tasks that do not need reasoning and may incur unnecessary costs. Based on our study, we provide practical guidance for practitioners on selecting appropriate prompt engineering techniques and foundational LLMs, considering factors such as task requirements, operational costs, and environmental impact. Our work contributes to a deeper understanding of effectively harnessing advanced LLMs in SE tasks, informing future research and application development.

A long-standing goal in robot learning is to develop methods for robots to acquire new skills autonomously. While reinforcement learning (RL) comes with the promise of enabling autonomous data collection, it remains challenging to scale in the real-world partly due to the significant effort required for environment design and instrumentation, including the need for designing reset functions or accurate success detectors. On the other hand, imitation learning (IL) methods require little to no environment design effort, but instead require significant human supervision in the form of collected demonstrations. To address these shortcomings, recent works in autonomous IL start with an initial seed dataset of human demonstrations that an autonomous policy can bootstrap from. While autonomous IL approaches come with the promise of addressing the challenges of autonomous RL as well as pure IL strategies, in this work, we posit that such techniques do not deliver on this promise and are still unable to scale up autonomous data collection in the real world. Through a series of real-world experiments, we demonstrate that these approaches, when scaled up to realistic settings, face much of the same scaling challenges as prior attempts in RL in terms of environment design. Further, we perform a rigorous study of autonomous IL methods across different data scales and 7 simulation and real-world tasks, and demonstrate that while autonomous data collection can modestly improve performance, simply collecting more human data often provides significantly more improvement. Our work suggests a negative result: that scaling up autonomous data collection for learning robot policies for real-world tasks is more challenging and impractical than what is suggested in prior work. We hope these insights about the core challenges of scaling up data collection help inform future efforts in autonomous learning.

Large language models (LLMs) are emerging as few-shot learners capable of handling a variety of tasks, including comprehension, planning, reasoning, question answering, arithmetic calculations, and more. At the core of these capabilities is LLMs' proficiency in representing and understanding structural or semi-structural data, such as tables and graphs. Numerous studies have demonstrated that reasoning on tabular data or graphs is not only feasible for LLMs but also gives a promising research direction which treats these data as in-context data. The lightweight and human readable characteristics of in-context database can potentially make it an alternative for the traditional database in typical RAG (Retrieval Augmented Generation) settings. However, almost all current work focuses on static in-context data, which does not allow dynamic update. In this paper, to enable dynamic database update, delta encoding of database is proposed. We explore how data stored in traditional RDBMS can be encoded as in-context text and evaluate LLMs' proficiency for CRUD (Create, Read, Update and Delete) operations on in-context databases. A benchmark named InConDB is presented and extensive experiments are conducted to show the performance of different language models in enabling in-context database by varying the database encoding method, prompting method, operation type and input data distribution, revealing both the proficiency and limitations.

Large Language Models (LLMs) like GPT-3 and GPT-4 have emerged as groundbreaking innovations with capabilities that extend far beyond traditional AI applications. These sophisticated models, trained on massive datasets, can generate human-like text, respond to complex queries, and even write and interpret code. Their potential to revolutionize software development has captivated the software engineering (SE) community, sparking debates about their transformative impact. Through a critical analysis of technical strengths, limitations, real-world case studies, and future research directions, this paper argues that LLMs are not just reshaping how software is developed but are redefining the role of developers. While challenges persist, LLMs offer unprecedented opportunities for innovation and collaboration. Early adoption of LLMs in software engineering is crucial to stay competitive in this rapidly evolving landscape. This paper serves as a guide, helping developers, organizations, and researchers understand how to harness the power of LLMs to streamline workflows and acquire the necessary skills.

This paper investigates an under-explored challenge in large language models (LLMs): chain-of-thought prompting with noisy rationales, which include irrelevant or inaccurate reasoning thoughts within examples used for in-context learning. We construct NoRa dataset that is tailored to evaluate the robustness of reasoning in the presence of noisy rationales. Our findings on NoRa dataset reveal a prevalent vulnerability to such noise among current LLMs, with existing robust methods like self-correction and self-consistency showing limited efficacy. Notably, compared to prompting with clean rationales, base LLM drops by 1.4%-19.8% in accuracy with irrelevant thoughts and more drastically by 2.2%-40.4% with inaccurate thoughts. Addressing this challenge necessitates external supervision that should be accessible in practice. Here, we propose the method of contrastive denoising with noisy chain-of-thought (CD-CoT). It enhances LLMs' denoising-reasoning capabilities by contrasting noisy rationales with only one clean rationale, which can be the minimal requirement for denoising-purpose prompting. This method follows a principle of exploration and exploitation: (1) rephrasing and selecting rationales in the input space to achieve explicit denoising and (2) exploring diverse reasoning paths and voting on answers in the output space. Empirically, CD-CoT demonstrates an average improvement of 17.8% in accuracy over the base model and shows significantly stronger denoising capabilities than baseline methods. The source code is publicly available at: //github.com/tmlr-group/NoisyRationales.

Recently, multiple Automated Program Repair (APR) techniques based on Large Language Models (LLMs) have been proposed to enhance the repair performance. While these techniques mainly focus on the single-line or hunk-level repair, they face significant challenges in real-world application due to the limited repair task scope and costly statement-level fault localization. However, the more practical function-level APR, which broadens the scope of APR task to fix entire buggy functions and requires only cost-efficient function-level fault localization, remains underexplored. In this paper, we conduct the first comprehensive study of LLM-based function-level APR including investigating the effect of the few-shot learning mechanism and the auxiliary repair-relevant information. Specifically, we adopt six widely-studied LLMs and construct a benchmark in both the Defects4J 1.2 and 2.0 datasets. Our study demonstrates that LLMs with zero-shot learning are already powerful function-level APR techniques, while applying the few-shot learning mechanism leads to disparate repair performance. Moreover, we find that directly applying the auxiliary repair-relevant information to LLMs significantly increases function-level repair performance. Inspired by our findings, we propose an LLM-based function-level APR technique, namely SRepair, which adopts a dual-LLM framework to leverage the power of the auxiliary repair-relevant information for advancing the repair performance. The evaluation results demonstrate that SRepair can correctly fix 300 single-function bugs in the Defects4J dataset, largely surpassing all previous APR techniques by at least 85%, without the need for the costly statement-level fault location information. Furthermore, SRepair successfully fixes 32 multi-function bugs in the Defects4J dataset, which is the first time achieved by any APR technique ever to our best knowledge.

Feature attribution methods are popular in interpretable machine learning. These methods compute the attribution of each input feature to represent its importance, but there is no consensus on the definition of "attribution", leading to many competing methods with little systematic evaluation, complicated in particular by the lack of ground truth attribution. To address this, we propose a dataset modification procedure to induce such ground truth. Using this procedure, we evaluate three common methods: saliency maps, rationales, and attentions. We identify several deficiencies and add new perspectives to the growing body of evidence questioning the correctness and reliability of these methods applied on datasets in the wild. We further discuss possible avenues for remedy and recommend new attribution methods to be tested against ground truth before deployment. The code is available at \url{//github.com/YilunZhou/feature-attribution-evaluation}.

Non-convex optimization is ubiquitous in modern machine learning. Researchers devise non-convex objective functions and optimize them using off-the-shelf optimizers such as stochastic gradient descent and its variants, which leverage the local geometry and update iteratively. Even though solving non-convex functions is NP-hard in the worst case, the optimization quality in practice is often not an issue -- optimizers are largely believed to find approximate global minima. Researchers hypothesize a unified explanation for this intriguing phenomenon: most of the local minima of the practically-used objectives are approximately global minima. We rigorously formalize it for concrete instances of machine learning problems.

Compared with cheap addition operation, multiplication operation is of much higher computation complexity. The widely-used convolutions in deep neural networks are exactly cross-correlation to measure the similarity between input feature and convolution filters, which involves massive multiplications between float values. In this paper, we present adder networks (AdderNets) to trade these massive multiplications in deep neural networks, especially convolutional neural networks (CNNs), for much cheaper additions to reduce computation costs. In AdderNets, we take the $\ell_1$-norm distance between filters and input feature as the output response. The influence of this new similarity measure on the optimization of neural network have been thoroughly analyzed. To achieve a better performance, we develop a special back-propagation approach for AdderNets by investigating the full-precision gradient. We then propose an adaptive learning rate strategy to enhance the training procedure of AdderNets according to the magnitude of each neuron's gradient. As a result, the proposed AdderNets can achieve 74.9% Top-1 accuracy 91.7% Top-5 accuracy using ResNet-50 on the ImageNet dataset without any multiplication in convolution layer.

Language model pre-training has proven to be useful in learning universal language representations. As a state-of-the-art language model pre-training model, BERT (Bidirectional Encoder Representations from Transformers) has achieved amazing results in many language understanding tasks. In this paper, we conduct exhaustive experiments to investigate different fine-tuning methods of BERT on text classification task and provide a general solution for BERT fine-tuning. Finally, the proposed solution obtains new state-of-the-art results on eight widely-studied text classification datasets.

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