Consistency and reliability are crucial for conducting AI research. Many famous research fields, such as object detection, have been compared and validated with solid benchmark frameworks. After AlphaFold2, the protein folding task has entered a new phase, and many methods are proposed based on the component of AlphaFold2. The importance of a unified research framework in protein folding contains implementations and benchmarks to consistently and fairly compare various approaches. To achieve this, we present Solvent, an protein folding framework that supports significant components of state-of-the-art models in the manner of off-the-shelf interface Solvent contains different models implemented in a unified codebase and supports training and evaluation for defined models on the same dataset. We benchmark well-known algorithms and their components and provide experiments that give helpful insights into the protein structure modeling field. We hope that Solvent will increase the reliability and consistency of proposed models and gives efficiency in both speed and costs, resulting in acceleration on protein folding modeling research. The code is available at //github.com/kakaobrain/solvent, and the project will continue to be developed.
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Evaluating the disruptive nature of academic ideas is a new area of research evaluation that moves beyond standard citation-based metrics by taking into account the broader citation context of publications or patents. The "$CD$ index" and a number of related indicators have been proposed in order to characterise mathematically the disruptiveness of scientific publications or patents. This research area has generated a lot of attention in recent years, yet there is no general consensus on the significance and reliability of disruption indices. More experimentation and evaluation would be desirable, however is hampered by the fact that these indicators are expensive and time-consuming to calculate, especially if done at scale on large citation networks. We present a novel method to calculate disruption indices that leverages the Dimensions cloud-based research infrastructure and reduces the computational time taken to produce such indices by an order of magnitude, as well as making available such functionalities within an online environment that requires no set-up efforts. We explain the novel algorithm and describe how its results align with preexisting implementations of disruption indicators. This method will enable researchers to develop, validate and improve mathematical disruption models more quickly and with more precision, thus contributing to the development of this new research area.
Privacy policies inform users about the data management practices of organizations. Yet, their complexity often renders them largely incomprehensible to the average user, necessitating the development of privacy assistants. With the advent of generative AI (genAI) technologies, there is an untapped potential to enhance privacy assistants in answering user queries effectively. However, the reliability of genAI remains a concern due to its propensity for generating incorrect or misleading information. This study introduces GenAIPABench, a novel benchmarking framework designed to evaluate the performance of Generative AI-based Privacy Assistants (GenAIPAs). GenAIPABench comprises: 1) A comprehensive set of questions about an organization's privacy policy and a data protection regulation, along with annotated answers for several organizations and regulations; 2) A robust set of evaluation metrics for assessing the accuracy, relevance, and consistency of the generated responses; and 3) An evaluation tool that generates appropriate prompts to introduce the system to the privacy document and different variations of the privacy questions to evaluate its robustness. We use GenAIPABench to assess the potential of three leading genAI systems in becoming GenAIPAs: ChatGPT, Bard, and Bing AI. Our results demonstrate significant promise in genAI capabilities in the privacy domain while also highlighting challenges in managing complex queries, ensuring consistency, and verifying source accuracy.
Data augmentation has proven to be effective in training neural networks. Recently, a method called RandAug was proposed, randomly selecting data augmentation techniques from a predefined search space. RandAug has demonstrated significant performance improvements for image-related tasks while imposing minimal computational overhead. However, no prior research has explored the application of RandAug specifically for audio data augmentation, which converts audio into an image-like pattern. To address this gap, we introduce AudRandAug, an adaptation of RandAug for audio data. AudRandAug selects data augmentation policies from a dedicated audio search space. To evaluate the effectiveness of AudRandAug, we conducted experiments using various models and datasets. Our findings indicate that AudRandAug outperforms other existing data augmentation methods regarding accuracy performance.
Multi-tenancy is essential for unleashing SmartNIC's potential in datacenters. Our systematic analysis in this work shows that existing on-path SmartNICs have resource multiplexing limitations. For example, existing solutions lack multi-tenancy capabilities such as performance isolation and QoS provisioning for compute and IO resources. Compared to standard NIC data paths with a well-defined set of offloaded functions, unpredictable execution times of SmartNIC kernels make conventional approaches for multi-tenancy and QoS insufficient. We fill this gap with OSMOSIS, a SmartNICs resource manager co-design. OSMOSIS extends existing OS mechanisms to enable dynamic hardware resource multiplexing on top of the on-path packet processing data plane. We implement OSMOSIS within an open-source RISC-V-based 400Gbit/s SmartNIC. Our performance results demonstrate that OSMOSIS fully supports multi-tenancy and enables broader adoption of SmartNICs in datacenters with low overhead.
Interpretability methods are developed to understand the working mechanisms of black-box models, which is crucial to their responsible deployment. Fulfilling this goal requires both that the explanations generated by these methods are correct and that people can easily and reliably understand them. While the former has been addressed in prior work, the latter is often overlooked, resulting in informal model understanding derived from a handful of local explanations. In this paper, we introduce explanation summary (ExSum), a mathematical framework for quantifying model understanding, and propose metrics for its quality assessment. On two domains, ExSum highlights various limitations in the current practice, helps develop accurate model understanding, and reveals easily overlooked properties of the model. We also connect understandability to other properties of explanations such as human alignment, robustness, and counterfactual minimality and plausibility.
Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecule property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across 2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.
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.
With the capability of modeling bidirectional contexts, denoising autoencoding based pretraining like BERT achieves better performance than pretraining approaches based on autoregressive language modeling. However, relying on corrupting the input with masks, BERT neglects dependency between the masked positions and suffers from a pretrain-finetune discrepancy. In light of these pros and cons, we propose XLNet, a generalized autoregressive pretraining method that (1) enables learning bidirectional contexts by maximizing the expected likelihood over all permutations of the factorization order and (2) overcomes the limitations of BERT thanks to its autoregressive formulation. Furthermore, XLNet integrates ideas from Transformer-XL, the state-of-the-art autoregressive model, into pretraining. Empirically, XLNet outperforms BERT on 20 tasks, often by a large margin, and achieves state-of-the-art results on 18 tasks including question answering, natural language inference, sentiment analysis, and document ranking.
Graph convolutional networks (GCNs) have recently become one of the most powerful tools for graph analytics tasks in numerous applications, ranging from social networks and natural language processing to bioinformatics and chemoinformatics, thanks to their ability to capture the complex relationships between concepts. At present, the vast majority of GCNs use a neighborhood aggregation framework to learn a continuous and compact vector, then performing a pooling operation to generalize graph embedding for the classification task. These approaches have two disadvantages in the graph classification task: (1)when only the largest sub-graph structure ($k$-hop neighbor) is used for neighborhood aggregation, a large amount of early-stage information is lost during the graph convolution step; (2) simple average/sum pooling or max pooling utilized, which loses the characteristics of each node and the topology between nodes. In this paper, we propose a novel framework called, dual attention graph convolutional networks (DAGCN) to address these problems. DAGCN automatically learns the importance of neighbors at different hops using a novel attention graph convolution layer, and then employs a second attention component, a self-attention pooling layer, to generalize the graph representation from the various aspects of a matrix graph embedding. The dual attention network is trained in an end-to-end manner for the graph classification task. We compare our model with state-of-the-art graph kernels and other deep learning methods. The experimental results show that our framework not only outperforms other baselines but also achieves a better rate of convergence.
This paper surveys the machine learning literature and presents machine learning as optimization models. Such models can benefit from the advancement of numerical optimization techniques which have already played a distinctive role in several machine learning settings. Particularly, mathematical optimization models are presented for commonly used machine learning approaches for regression, classification, clustering, and deep neural networks as well new emerging applications in machine teaching and empirical model learning. The strengths and the shortcomings of these models are discussed and potential research directions are highlighted.
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