Graph-structured data is integral to many applications, prompting the development of various graph representation methods. Graph autoencoders (GAEs), in particular, reconstruct graph structures from node embeddings. Current GAE models primarily utilize self-correlation to represent graph structures and focus on node-level tasks, often overlooking multi-graph scenarios. Our theoretical analysis indicates that self-correlation generally falls short in accurately representing specific graph features such as islands, symmetrical structures, and directional edges, particularly in smaller or multiple graph contexts. To address these limitations, we introduce a cross-correlation mechanism that significantly enhances the GAE representational capabilities. Additionally, we propose GraphCroc, a new GAE that supports flexible encoder architectures tailored for various downstream tasks and ensures robust structural reconstruction, through a mirrored encoding-decoding process. This model also tackles the challenge of representation bias during optimization by implementing a loss-balancing strategy. Both theoretical analysis and numerical evaluations demonstrate that our methodology significantly outperforms existing self-correlation-based GAEs in graph structure reconstruction.
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As the application of large language models in various fields continues to expand, materials science also ushers in opportunities for AI-driven innovation. The traditional way of relying on manual search for materials science-related information is now using artificial intelligence technology as an auxiliary tool to improve the efficiency of materials science research. To accelerate researchers' knowledge acquisition and intelligent decision-making support in materials science research, this paper proposes a large language model Polymetis model for a variety of materials fields, aiming to provide highly professional knowledge answers in the field of materials, covering energy materials, functional materials, alloy materials, physical chemistry, biology, and other material directions. The model uses a dataset of about 2 million material knowledge instructions, and in the process of building the dataset, we developed the Intelligent Extraction Large Model (IELM), which is specially used to extract and form structured knowledge from scientific texts, avoiding a large number of costs that need to be manually annotated, and improving efficiency. We inject this data into the GLM4-9B model for learning to enhance its inference capabilities in a variety of material domains. In addition, we have introduced enhanced prompt strategies to ensure that the answers to the model are more organized and comprehensive, providing efficient and comprehensive intelligent support for the diverse needs of materials science exploration, and promoting the development of material science.
Tactile perception is essential for human interaction with the environment and is becoming increasingly crucial in robotics. Tactile sensors like the BioTac mimic human fingertips and provide detailed interaction data. Despite its utility in applications like slip detection and object identification, this sensor is now deprecated, making many existing valuable datasets obsolete. However, recreating similar datasets with newer sensor technologies is both tedious and time-consuming. Therefore, it is crucial to adapt these existing datasets for use with new setups and modalities. In response, we introduce ACROSS, a novel framework for translating data between tactile sensors by exploiting sensor deformation information. We demonstrate the approach by translating BioTac signals into the DIGIT sensor. Our framework consists of first converting the input signals into 3D deformation meshes. We then transition from the 3D deformation mesh of one sensor to the mesh of another, and finally convert the generated 3D deformation mesh into the corresponding output space. We demonstrate our approach to the most challenging problem of going from a low-dimensional tactile representation to a high-dimensional one. In particular, we transfer the tactile signals of a BioTac sensor to DIGIT tactile images. Our approach enables the continued use of valuable datasets and the exchange of data between groups with different setups.
To handle the complexities of real-world traffic, learning planners for self-driving from data is a promising direction. While recent approaches have shown great progress, they typically assume a setting in which the ground-truth world state is available as input. However, when deployed, planning needs to be robust to the long-tail of errors incurred by a noisy perception system, which is often neglected in evaluation. To address this, previous work has proposed drawing adversarial samples from a perception error model (PEM) mimicking the noise characteristics of a target object detector. However, these methods use simple PEMs that fail to accurately capture all failure modes of detection. In this paper, we present EMPERROR, a novel transformer-based generative PEM, apply it to stress-test an imitation learning (IL)-based planner and show that it imitates modern detectors more faithfully than previous work. Furthermore, it is able to produce realistic noisy inputs that increase the planner's collision rate by up to 85%, demonstrating its utility as a valuable tool for a more complete evaluation of self-driving planners.
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.
An efficient data structure is fundamental to meeting the growing demands in dynamic graph processing. However, the dual requirements for graph computation efficiency (with contiguous structures) and graph update efficiency (with linked list-like structures) present a conflict in the design principles of graph structures. After experimental studies of existing state-of-the-art dynamic graph structures, we observe that the overhead of cache misses accounts for a major portion of the graph computation time. This paper presents GastCoCo, a system with graph storage and coroutine-based prefetch co-design. By employing software prefetching via stackless coroutines and introducing a prefetch-friendly data structure CBList, GastCoCo significantly alleviates the performance degradation caused by cache misses. Our results show that GastCoCo outperforms state-of-the-art graph storage systems by 1.3x - 180x in graph updates and 1.4x - 41.1x in graph computation.
Language model performance depends on identifying the optimal mixture of data groups to train on (e.g., law, code, math). Prior work has proposed a diverse set of methods to efficiently learn mixture proportions, ranging from fitting regression models over training runs to dynamically updating proportions throughout training. Surprisingly, we find that no existing method consistently outperforms a simple stratified sampling baseline in terms of average test perplexity per group. In this paper, we study the cause of this inconsistency by unifying existing methods into a standard optimization framework. We show that all methods set proportions to minimize total loss, subject to a method-specific mixing law -- an assumption on how loss is a function of mixture proportions. We find that existing parameterizations of mixing laws can express the true loss-proportion relationship empirically, but the methods themselves often set the mixing law parameters inaccurately, resulting in poor and inconsistent performance. Finally, we leverage the insights from our framework to derive a new online method named Aioli, which directly estimates the mixing law parameters throughout training and uses them to dynamically adjust proportions. Empirically, Aioli outperforms stratified sampling on 6 out of 6 datasets by an average of 0.28 test perplexity points, whereas existing methods fail to consistently beat stratified sampling, doing up to 6.9 points worse. Moreover, in a practical setting where proportions are learned on shorter runs due to computational constraints, Aioli can dynamically adjust these proportions over the full training run, consistently improving performance over existing methods by up to 12.01 test perplexity points.
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.
In the realm of medical image segmentation, both CNN-based and Transformer-based models have been extensively explored. However, CNNs exhibit limitations in long-range modeling capabilities, whereas Transformers are hampered by their quadratic computational complexity. Recently, State Space Models (SSMs), exemplified by Mamba, have emerged as a promising approach. They not only excel in modeling long-range interactions but also maintain a linear computational complexity. In this paper, leveraging state space models, we propose a U-shape architecture model for medical image segmentation, named Vision Mamba UNet (VM-UNet). Specifically, the Visual State Space (VSS) block is introduced as the foundation block to capture extensive contextual information, and an asymmetrical encoder-decoder structure is constructed with fewer convolution layers to save calculation cost. We conduct comprehensive experiments on the ISIC17, ISIC18, and Synapse datasets, and the results indicate that VM-UNet performs competitively in medical image segmentation tasks. To our best knowledge, this is the first medical image segmentation model constructed based on the pure SSM-based model. We aim to establish a baseline and provide valuable insights for the future development of more efficient and effective SSM-based segmentation systems. Our code is available at //github.com/JCruan519/VM-UNet.
Matching promises transparent causal inferences for observational data, making it an intuitive approach for many applications. In practice, however, standard matching methods often perform poorly compared to modern approaches such as response-surface modeling and optimizing balancing weights. We propose Caliper Synthetic Matching (CSM) to address these challenges while preserving simple and transparent matches and match diagnostics. CSM extends Coarsened Exact Matching by incorporating general distance metrics, adaptive calipers, and locally constructed synthetic controls. We show that CSM can be viewed as a monotonic imbalance bounding matching method, so that it inherits the usual bounds on imbalance and bias enjoyed by MIB methods. We further provide a bound on a measure of joint covariate imbalance. Using a simulation study, we illustrate how CSM can even outperform modern matching methods in certain settings, and finally illustrate its use in an empirical example. Overall, we find CSM allows for many of the benefits of matching while avoiding some of the costs.
Salient object detection is a fundamental problem and has been received a great deal of attentions in computer vision. Recently deep learning model became a powerful tool for image feature extraction. In this paper, we propose a multi-scale deep neural network (MSDNN) for salient object detection. The proposed model first extracts global high-level features and context information over the whole source image with recurrent convolutional neural network (RCNN). Then several stacked deconvolutional layers are adopted to get the multi-scale feature representation and obtain a series of saliency maps. Finally, we investigate a fusion convolution module (FCM) to build a final pixel level saliency map. The proposed model is extensively evaluated on four salient object detection benchmark datasets. Results show that our deep model significantly outperforms other 12 state-of-the-art approaches.
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