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Diffusion models are generative models, which gradually add and remove noise to learn the underlying distribution of training data for data generation. The components of diffusion models have gained significant attention with many design choices proposed. Existing reviews have primarily focused on higher-level solutions, thereby covering less on the design fundamentals of components. This study seeks to address this gap by providing a comprehensive and coherent review on component-wise design choices in diffusion models. Specifically, we organize this review according to their three key components, namely the forward process, the reverse process, and the sampling procedure. This allows us to provide a fine-grained perspective of diffusion models, benefiting future studies in the analysis of individual components, the applicability of design choices, and the implementation of diffusion models.

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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。 官網鏈接: · Backbone · 表示 · state-of-the-art · 評論員 ·
2023 年 10 月 2 日

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.

Distillation techniques have substantially improved the sampling speed of diffusion models, allowing of the generation within only one step or a few steps. However, these distillation methods require extensive training for each dataset, sampler, and network, which limits their practical applicability. To address this limitation, we propose a straightforward distillation approach, Distilled-ODE solvers (D-ODE solvers), that optimizes the ODE solver rather than training the denoising network. D-ODE solvers are formulated by simply applying a single parameter adjustment to existing ODE solvers. Subsequently, D-ODE solvers with smaller steps are optimized by ODE solvers with larger steps through distillation over a batch of samples. Our comprehensive experiments indicate that D-ODE solvers outperform existing ODE solvers, including DDIM, PNDM, DPM-Solver, DEIS, and EDM, especially when generating samples with fewer steps. Our method incur negligible computational overhead compared to previous distillation techniques, enabling simple and rapid integration with previous samplers. Qualitative analysis further shows that D-ODE solvers enhance image quality while preserving the sampling trajectory of ODE solvers.

Despite their success, Machine Learning (ML) models do not generalize effectively to data not originating from the training distribution. To reliably employ ML models in real-world healthcare systems and avoid inaccurate predictions on out-of-distribution (OOD) data, it is crucial to detect OOD samples. Numerous OOD detection approaches have been suggested in other fields - especially in computer vision - but it remains unclear whether the challenge is resolved when dealing with medical tabular data. To answer this pressing need, we propose an extensive reproducible benchmark to compare different methods across a suite of tests including both near and far OODs. Our benchmark leverages the latest versions of eICU and MIMIC-IV, two public datasets encompassing tens of thousands of ICU patients in several hospitals. We consider a wide array of density-based methods and SOTA post-hoc detectors across diverse predictive architectures, including MLP, ResNet, and Transformer. Our findings show that i) the problem appears to be solved for far-OODs, but remains open for near-OODs; ii) post-hoc methods alone perform poorly, but improve substantially when coupled with distance-based mechanisms; iii) the transformer architecture is far less overconfident compared to MLP and ResNet.

Ensuring alignment, which refers to making models behave in accordance with human intentions [1,2], has become a critical task before deploying large language models (LLMs) in real-world applications. For instance, OpenAI devoted six months to iteratively aligning GPT-4 before its release [3]. However, a major challenge faced by practitioners is the lack of clear guidance on evaluating whether LLM outputs align with social norms, values, and regulations. This obstacle hinders systematic iteration and deployment of LLMs. To address this issue, this paper presents a comprehensive survey of key dimensions that are crucial to consider when assessing LLM trustworthiness. The survey covers seven major categories of LLM trustworthiness: reliability, safety, fairness, resistance to misuse, explainability and reasoning, adherence to social norms, and robustness. Each major category is further divided into several sub-categories, resulting in a total of 29 sub-categories. Additionally, a subset of 8 sub-categories is selected for further investigation, where corresponding measurement studies are designed and conducted on several widely-used LLMs. The measurement results indicate that, in general, more aligned models tend to perform better in terms of overall trustworthiness. However, the effectiveness of alignment varies across the different trustworthiness categories considered. This highlights the importance of conducting more fine-grained analyses, testing, and making continuous improvements on LLM alignment. By shedding light on these key dimensions of LLM trustworthiness, this paper aims to provide valuable insights and guidance to practitioners in the field. Understanding and addressing these concerns will be crucial in achieving reliable and ethically sound deployment of LLMs in various applications.

Diffusion models are a class of deep generative models that have shown impressive results on various tasks with dense theoretical founding. Although diffusion models have achieved impressive quality and diversity of sample synthesis than other state-of-the-art models, they still suffer from costly sampling procedure and sub-optimal likelihood estimation. Recent studies have shown great enthusiasm on improving the performance of diffusion model. In this article, we present a first comprehensive review of existing variants of the diffusion models. Specifically, we provide a first taxonomy of diffusion models and categorize them variants to three types, namely sampling-acceleration enhancement, likelihood-maximization enhancement and data-generalization enhancement. We also introduce in detail other five generative models (i.e., variational autoencoders, generative adversarial networks, normalizing flow, autoregressive models, and energy-based models), and clarify the connections between diffusion models and these generative models. Then we make a thorough investigation into the applications of diffusion models, including computer vision, natural language processing, waveform signal processing, multi-modal modeling, molecular graph generation, time series modeling, and adversarial purification. Furthermore, we propose new perspectives pertaining to the development of this generative model.

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.

Deep generative modelling is a class of techniques that train deep neural networks to model the distribution of training samples. Research has fragmented into various interconnected approaches, each of which making trade-offs including run-time, diversity, and architectural restrictions. In particular, this compendium covers energy-based models, variational autoencoders, generative adversarial networks, autoregressive models, normalizing flows, in addition to numerous hybrid approaches. These techniques are drawn under a single cohesive framework, comparing and contrasting to explain the premises behind each, while reviewing current state-of-the-art advances and implementations.

Deep models trained in supervised mode have achieved remarkable success on a variety of tasks. When labeled samples are limited, self-supervised learning (SSL) is emerging as a new paradigm for making use of large amounts of unlabeled samples. SSL has achieved promising performance on natural language and image learning tasks. Recently, there is a trend to extend such success to graph data using graph neural networks (GNNs). In this survey, we provide a unified review of different ways of training GNNs using SSL. Specifically, we categorize SSL methods into contrastive and predictive models. In either category, we provide a unified framework for methods as well as how these methods differ in each component under the framework. Our unified treatment of SSL methods for GNNs sheds light on the similarities and differences of various methods, setting the stage for developing new methods and algorithms. We also summarize different SSL settings and the corresponding datasets used in each setting. To facilitate methodological development and empirical comparison, we develop a standardized testbed for SSL in GNNs, including implementations of common baseline methods, datasets, and evaluation metrics.

Since hardware resources are limited, the objective of training deep learning models is typically to maximize accuracy subject to the time and memory constraints of training and inference. We study the impact of model size in this setting, focusing on Transformer models for NLP tasks that are limited by compute: self-supervised pretraining and high-resource machine translation. We first show that even though smaller Transformer models execute faster per iteration, wider and deeper models converge in significantly fewer steps. Moreover, this acceleration in convergence typically outpaces the additional computational overhead of using larger models. Therefore, the most compute-efficient training strategy is to counterintuitively train extremely large models but stop after a small number of iterations. This leads to an apparent trade-off between the training efficiency of large Transformer models and the inference efficiency of small Transformer models. However, we show that large models are more robust to compression techniques such as quantization and pruning than small models. Consequently, one can get the best of both worlds: heavily compressed, large models achieve higher accuracy than lightly compressed, small models.

Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.

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