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Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Large Language Models (LLMs) have shown excellent generalization capabilities that have led to the development of numerous models. These models propose various new architectures, tweaking existing architectures with refined training strategies, increasing context length, using high-quality training data, and increasing training time to outperform baselines. Analyzing new developments is crucial for identifying changes that enhance training stability and improve generalization in LLMs. This survey paper comprehensively analyses the LLMs architectures and their categorization, training strategies, training datasets, and performance evaluations and discusses future research directions. Moreover, the paper also discusses the basic building blocks and concepts behind LLMs, followed by a complete overview of LLMs, including their important features and functions. Finally, the paper summarizes significant findings from LLM research and consolidates essential architectural and training strategies for developing advanced LLMs. Given the continuous advancements in LLMs, we intend to regularly update this paper by incorporating new sections and featuring the latest LLM models.

Generalization to out-of-distribution (OOD) data is a capability natural to humans yet challenging for machines to reproduce. This is because most learning algorithms strongly rely on the i.i.d.~assumption on source/target data, which is often violated in practice due to domain shift. Domain generalization (DG) aims to achieve OOD generalization by using only source data for model learning. Since first introduced in 2011, research in DG has made great progresses. In particular, intensive research in this topic has led to a broad spectrum of methodologies, e.g., those based on domain alignment, meta-learning, data augmentation, or ensemble learning, just to name a few; and has covered various vision applications such as object recognition, segmentation, action recognition, and person re-identification. In this paper, for the first time a comprehensive literature review is provided to summarize the developments in DG for computer vision over the past decade. Specifically, we first cover the background by formally defining DG and relating it to other research fields like domain adaptation and transfer learning. Second, we conduct a thorough review into existing methods and present a categorization based on their methodologies and motivations. Finally, we conclude this survey with insights and discussions on future research directions.

Recently, Mutual Information (MI) has attracted attention in bounding the generalization error of Deep Neural Networks (DNNs). However, it is intractable to accurately estimate the MI in DNNs, thus most previous works have to relax the MI bound, which in turn weakens the information theoretic explanation for generalization. To address the limitation, this paper introduces a probabilistic representation of DNNs for accurately estimating the MI. Leveraging the proposed MI estimator, we validate the information theoretic explanation for generalization, and derive a tighter generalization bound than the state-of-the-art relaxations.

Weakly-Supervised Object Detection (WSOD) and Localization (WSOL), i.e., detecting multiple and single instances with bounding boxes in an image using image-level labels, are long-standing and challenging tasks in the CV community. With the success of deep neural networks in object detection, both WSOD and WSOL have received unprecedented attention. Hundreds of WSOD and WSOL methods and numerous techniques have been proposed in the deep learning era. To this end, in this paper, we consider WSOL is a sub-task of WSOD and provide a comprehensive survey of the recent achievements of WSOD. Specifically, we firstly describe the formulation and setting of the WSOD, including the background, challenges, basic framework. Meanwhile, we summarize and analyze all advanced techniques and training tricks for improving detection performance. Then, we introduce the widely-used datasets and evaluation metrics of WSOD. Lastly, we discuss the future directions of WSOD. We believe that these summaries can help pave a way for future research on WSOD and WSOL.

Sequential recommendation as an emerging topic has attracted increasing attention due to its important practical significance. Models based on deep learning and attention mechanism have achieved good performance in sequential recommendation. Recently, the generative models based on Variational Autoencoder (VAE) have shown the unique advantage in collaborative filtering. In particular, the sequential VAE model as a recurrent version of VAE can effectively capture temporal dependencies among items in user sequence and perform sequential recommendation. However, VAE-based models suffer from a common limitation that the representational ability of the obtained approximate posterior distribution is limited, resulting in lower quality of generated samples. This is especially true for generating sequences. To solve the above problem, in this work, we propose a novel method called Adversarial and Contrastive Variational Autoencoder (ACVAE) for sequential recommendation. Specifically, we first introduce the adversarial training for sequence generation under the Adversarial Variational Bayes (AVB) framework, which enables our model to generate high-quality latent variables. Then, we employ the contrastive loss. The latent variables will be able to learn more personalized and salient characteristics by minimizing the contrastive loss. Besides, when encoding the sequence, we apply a recurrent and convolutional structure to capture global and local relationships in the sequence. Finally, we conduct extensive experiments on four real-world datasets. The experimental results show that our proposed ACVAE model outperforms other state-of-the-art methods.

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.

Graph Neural Networks (GNN) has demonstrated the superior performance in many challenging applications, including the few-shot learning tasks. Despite its powerful capacity to learn and generalize from few samples, GNN usually suffers from severe over-fitting and over-smoothing as the model becomes deep, which limit the model scalability. In this work, we propose a novel Attentive GNN to tackle these challenges, by incorporating a triple-attention mechanism, \ie node self-attention, neighborhood attention, and layer memory attention. We explain why the proposed attentive modules can improve GNN for few-shot learning with theoretical analysis and illustrations. Extensive experiments show that the proposed Attentive GNN outperforms the state-of-the-art GNN-based methods for few-shot learning over the mini-ImageNet and Tiered-ImageNet datasets, with both inductive and transductive settings.

For deploying a deep learning model into production, it needs to be both accurate and compact to meet the latency and memory constraints. This usually results in a network that is deep (to ensure performance) and yet thin (to improve computational efficiency). In this paper, we propose an efficient method to train a deep thin network with a theoretic guarantee. Our method is motivated by model compression. It consists of three stages. In the first stage, we sufficiently widen the deep thin network and train it until convergence. In the second stage, we use this well-trained deep wide network to warm up (or initialize) the original deep thin network. This is achieved by letting the thin network imitate the immediate outputs of the wide network from layer to layer. In the last stage, we further fine tune this well initialized deep thin network. The theoretical guarantee is established by using mean field analysis, which shows the advantage of layerwise imitation over traditional training deep thin networks from scratch by backpropagation. We also conduct large-scale empirical experiments to validate our approach. By training with our method, ResNet50 can outperform ResNet101, and BERT_BASE can be comparable with BERT_LARGE, where both the latter models are trained via the standard training procedures as in the literature.

Deep Learning (DL) is vulnerable to out-of-distribution and adversarial examples resulting in incorrect outputs. To make DL more robust, several posthoc anomaly detection techniques to detect (and discard) these anomalous samples have been proposed in the recent past. This survey tries to provide a structured and comprehensive overview of the research on anomaly detection for DL based applications. We provide a taxonomy for existing techniques based on their underlying assumptions and adopted approaches. We discuss various techniques in each of the categories and provide the relative strengths and weaknesses of the approaches. Our goal in this survey is to provide an easier yet better understanding of the techniques belonging to different categories in which research has been done on this topic. Finally, we highlight the unsolved research challenges while applying anomaly detection techniques in DL systems and present some high-impact future research directions.