Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions on test data that fall outside of the training distribution. To address this issue, uncertainty quantification (UQ) methods can be used to improve the models' calibration of predictions. Although many UQ approaches exist, not all of them lead to improved performance. While some studies have included UQ to improve molecular pre-trained models, the process of selecting suitable backbone and UQ methods for reliable molecular uncertainty estimation remains underexplored. To address this gap, we present MUBen, which evaluates different UQ methods for state-of-the-art backbone molecular representation models to investigate their capabilities. By fine-tuning various backbones using different molecular descriptors as inputs with UQ methods from different categories, we critically assess the influence of architectural decisions and training strategies. Our study offers insights for selecting UQ for backbone models, which can facilitate research on uncertainty-critical applications in fields such as materials science and drug discovery.
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ACM/IEEE第23屆模型驅動工程語言和系統國際會議，是模型驅動軟件和系統工程的首要會議系列，由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來，模型涵蓋了建模的各個方面，從語言和方法到工具和應用程序。模特的參加者來自不同的背景，包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇，參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會，并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。
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Recent advances in deep learning architectures for sequence modeling have not fully transferred to tasks handling time-series from electronic health records. In particular, in problems related to the Intensive Care Unit (ICU), the state-of-the-art remains to tackle sequence classification in a tabular manner with tree-based methods. Recent findings in deep learning for tabular data are now surpassing these classical methods by better handling the severe heterogeneity of data input features. Given the similar level of feature heterogeneity exhibited by ICU time-series and motivated by these findings, we explore these novel methods' impact on clinical sequence modeling tasks. By jointly using such advances in deep learning for tabular data, our primary objective is to underscore the importance of step-wise embeddings in time-series modeling, which remain unexplored in machine learning methods for clinical data. On a variety of clinically relevant tasks from two large-scale ICU datasets, MIMIC-III and HiRID, our work provides an exhaustive analysis of state-of-the-art methods for tabular time-series as time-step embedding models, showing overall performance improvement. In particular, we evidence the importance of feature grouping in clinical time-series, with significant performance gains when considering features within predefined semantic groups in the step-wise embedding module.
Personalization of automatic speech recognition (ASR) models is a widely studied topic because of its many practical applications. Most recently, attention-based contextual biasing techniques are used to improve the recognition of rare words and domain specific entities. However, due to performance constraints, the biasing is often limited to a few thousand entities, restricting real-world usability. To address this, we first propose a "Retrieve and Copy" mechanism to improve latency while retaining the accuracy even when scaled to a large catalog. We also propose a training strategy to overcome the degradation in recall at such scale due to an increased number of confusing entities. Overall, our approach achieves up to 6% more Word Error Rate reduction (WERR) and 3.6% absolute improvement in F1 when compared to a strong baseline. Our method also allows for large catalog sizes of up to 20K without significantly affecting WER and F1-scores, while achieving at least 20% inference speedup per acoustic frame.
In an ever-evolving world, the dynamic nature of knowledge presents challenges for language models that are trained on static data, leading to outdated encoded information. However, real-world scenarios require models not only to acquire new knowledge but also to overwrite outdated information into updated ones. To address this under-explored issue, we introduce the temporally evolving question answering benchmark, EvolvingQA - a novel benchmark designed for training and evaluating LMs on an evolving Wikipedia database, where the construction of our benchmark is automated with our pipeline using large language models. Our benchmark incorporates question-answering as a downstream task to emulate real-world applications. Through EvolvingQA, we uncover that existing continual learning baselines have difficulty in updating and forgetting outdated knowledge. Our findings suggest that the models fail to learn updated knowledge due to the small weight gradient. Furthermore, we elucidate that the models struggle mostly on providing numerical or temporal answers to questions asking for updated knowledge. Our work aims to model the dynamic nature of real-world information, offering a robust measure for the evolution-adaptability of language models.
Industrial process tomography (IPT) is a specialized imaging technique widely used in industrial scenarios for process supervision and control. Today, augmented/mixed reality (AR/MR) is increasingly being adopted in many industrial occasions, even though there is still an obvious gap when it comes to IPT. To bridge this gap, we propose the first systematic AR approach using optical see-through (OST) head mounted displays (HMDs) with comparative evaluation for domain users towards IPT visualization analysis. The proof-of-concept was demonstrated by a within-subject user study (n=20) with counterbalancing design. Both qualitative and quantitative measurements were investigated. The results showed that our AR approach outperformed conventional settings for IPT data visualization analysis in bringing higher understandability, reduced task completion time, lower error rates for domain tasks, increased usability with enhanced user experience, and a better recommendation level. We summarize the findings and suggest future research directions for benefiting IPT users with AR/MR.
Static analysis tools are commonly used to detect defects before the code is released. Previous research has focused on their overall effectiveness and their ability to detect defects. However, little is known about the usage patterns of warning suppressions: the configurations developers set up in order to prevent the appearance of specific warnings. We address this gap by analyzing how often are warning suppression features used, which warning suppression features are used and for what purpose, and also how could the use of warning suppression annotations be avoided. To answer these questions we examine 1\,425 open-source Java-based projects that utilize Findbugs or Spotbugs for warning-suppressing configurations and source code annotations. We find that although most warnings are suppressed, only a small portion of them get frequently suppressed. Contrary to expectations, false positives account for a minor proportion of suppressions. A significant number of suppressions introduce technical debt, suggesting potential disregard for code quality or a lack of appropriate guidance from the tool. Misleading suggestions and incorrect assumptions also lead to suppressions. Findings underscore the need for better communication and education related to the use of static analysis tools, improved bug pattern definitions, and better code annotation. Future research can extend these findings to other static analysis tools, and apply them to improve the effectiveness of static analysis.
Recent advancements in deep learning have been primarily driven by the use of large models trained on increasingly vast datasets. While neural scaling laws have emerged to predict network performance given a specific level of computational resources, the growing demand for expansive datasets raises concerns. To address this, a new research direction has emerged, focusing on the creation of synthetic data as a substitute. In this study, we investigate how neural networks exhibit shape bias during training on synthetic datasets, serving as an indicator of the synthetic data quality. Specifically, our findings indicate three key points: (1) Shape bias varies across network architectures and types of supervision, casting doubt on its reliability as a predictor for generalization and its ability to explain differences in model recognition compared to human capabilities. (2) Relying solely on shape bias to estimate generalization is unreliable, as it is entangled with diversity and naturalism. (3) We propose a novel interpretation of shape bias as a tool for estimating the diversity of samples within a dataset. Our research aims to clarify the implications of using synthetic data and its associated shape bias in deep learning, addressing concerns regarding generalization and dataset quality.
Recent advances in large language models elicit reasoning in a chain of thought that allows models to decompose problems in a human-like fashion. Though this paradigm improves multi-step reasoning ability in language models, it is limited by being unimodal and applied mainly to question-answering tasks. We claim that incorporating visual augmentation into reasoning is essential, especially for complex, imaginative tasks. Consequently, we introduce VCoT, a novel method that leverages chain of thought prompting with vision-language grounding to recursively bridge the logical gaps within sequential data. Our method uses visual guidance to generate synthetic multimodal infillings that add consistent and novel information to reduce the logical gaps for downstream tasks that can benefit from temporal reasoning, as well as provide interpretability into models' multi-step reasoning. We apply VCoT to the Visual Storytelling and WikiHow summarization datasets and demonstrate through human evaluation that VCoT offers novel and consistent synthetic data augmentation beating chain of thought baselines, which can be used to enhance downstream performance.
Graph neural networks generalize conventional neural networks to graph-structured data and have received widespread attention due to their impressive representation ability. In spite of the remarkable achievements, the performance of Euclidean models in graph-related learning is still bounded and limited by the representation ability of Euclidean geometry, especially for datasets with highly non-Euclidean latent anatomy. Recently, hyperbolic space has gained increasing popularity in processing graph data with tree-like structure and power-law distribution, owing to its exponential growth property. In this survey, we comprehensively revisit the technical details of the current hyperbolic graph neural networks, unifying them into a general framework and summarizing the variants of each component. More importantly, we present various HGNN-related applications. Last, we also identify several challenges, which potentially serve as guidelines for further flourishing the achievements of graph learning in hyperbolic spaces.
In contrast to batch learning where all training data is available at once, continual learning represents a family of methods that accumulate knowledge and learn continuously with data available in sequential order. Similar to the human learning process with the ability of learning, fusing, and accumulating new knowledge coming at different time steps, continual learning is considered to have high practical significance. Hence, continual learning has been studied in various artificial intelligence tasks. In this paper, we present a comprehensive review of the recent progress of continual learning in computer vision. In particular, the works are grouped by their representative techniques, including regularization, knowledge distillation, memory, generative replay, parameter isolation, and a combination of the above techniques. For each category of these techniques, both its characteristics and applications in computer vision are presented. At the end of this overview, several subareas, where continuous knowledge accumulation is potentially helpful while continual learning has not been well studied, are discussed.
We propose a novel attention gate (AG) model for medical imaging that automatically learns to focus on target structures of varying shapes and sizes. Models trained with AGs implicitly learn to suppress irrelevant regions in an input image while highlighting salient features useful for a specific task. This enables us to eliminate the necessity of using explicit external tissue/organ localisation modules of cascaded convolutional neural networks (CNNs). AGs can be easily integrated into standard CNN architectures such as the U-Net model with minimal computational overhead while increasing the model sensitivity and prediction accuracy. The proposed Attention U-Net architecture is evaluated on two large CT abdominal datasets for multi-class image segmentation. Experimental results show that AGs consistently improve the prediction performance of U-Net across different datasets and training sizes while preserving computational efficiency. The code for the proposed architecture is publicly available.
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