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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.

Graph Neural Networks (GNNs) are state-of-the-art models for performing prediction tasks on graphs. While existing GNNs have shown great performance on various tasks related to graphs, little attention has been paid to the scenario where out-of-distribution (OOD) nodes exist in the graph during training and inference. Borrowing the concept from CV and NLP, we define OOD nodes as nodes with labels unseen from the training set. Since a lot of networks are automatically constructed by programs, real-world graphs are often noisy and may contain nodes from unknown distributions. In this work, we define the problem of graph learning with out-of-distribution nodes. Specifically, we aim to accomplish two tasks: 1) detect nodes which do not belong to the known distribution and 2) classify the remaining nodes to be one of the known classes. We demonstrate that the connection patterns in graphs are informative for outlier detection, and propose Out-of-Distribution Graph Attention Network (OODGAT), a novel GNN model which explicitly models the interaction between different kinds of nodes and separate inliers from outliers during feature propagation. Extensive experiments show that OODGAT outperforms existing outlier detection methods by a large margin, while being better or comparable in terms of in-distribution classification.

This paper surveys vision-language pre-training (VLP) methods for multimodal intelligence that have been developed in the last few years. We group these approaches into three categories: ($i$) VLP for image-text tasks, such as image captioning, image-text retrieval, visual question answering, and visual grounding; ($ii$) VLP for core computer vision tasks, such as (open-set) image classification, object detection, and segmentation; and ($iii$) VLP for video-text tasks, such as video captioning, video-text retrieval, and video question answering. For each category, we present a comprehensive review of state-of-the-art methods, and discuss the progress that has been made and challenges still being faced, using specific systems and models as case studies. In addition, for each category, we discuss advanced topics being actively explored in the research community, such as big foundation models, unified modeling, in-context few-shot learning, knowledge, robustness, and computer vision in the wild, to name a few.

Recently pre-trained language representation models such as BERT have shown great success when fine-tuned on downstream tasks including information retrieval (IR). However, pre-training objectives tailored for ad-hoc retrieval have not been well explored. In this paper, we propose Pre-training with Representative wOrds Prediction (PROP) for ad-hoc retrieval. PROP is inspired by the classical statistical language model for IR, specifically the query likelihood model, which assumes that the query is generated as the piece of text representative of the "ideal" document. Based on this idea, we construct the representative words prediction (ROP) task for pre-training. Given an input document, we sample a pair of word sets according to the document language model, where the set with higher likelihood is deemed as more representative of the document. We then pre-train the Transformer model to predict the pairwise preference between the two word sets, jointly with the Masked Language Model (MLM) objective. By further fine-tuning on a variety of representative downstream ad-hoc retrieval tasks, PROP achieves significant improvements over baselines without pre-training or with other pre-training methods. We also show that PROP can achieve exciting performance under both the zero- and low-resource IR settings. The code and pre-trained models are available at //github.com/Albert-Ma/PROP.

Recent work pre-training Transformers with self-supervised objectives on large text corpora has shown great success when fine-tuned on downstream NLP tasks including text summarization. However, pre-training objectives tailored for abstractive text summarization have not been explored. Furthermore there is a lack of systematic evaluation across diverse domains. In this work, we propose pre-training large Transformer-based encoder-decoder models on massive text corpora with a new self-supervised objective. In PEGASUS, important sentences are removed/masked from an input document and are generated together as one output sequence from the remaining sentences, similar to an extractive summary. We evaluated our best PEGASUS model on 12 downstream summarization tasks spanning news, science, stories, instructions, emails, patents, and legislative bills. Experiments demonstrate it achieves state-of-the-art performance on all 12 downstream datasets measured by ROUGE scores. Our model also shows surprising performance on low-resource summarization, surpassing previous state-of-the-art results on 6 datasets with only 1000 examples. Finally we validated our results using human evaluation and show that our model summaries achieve human performance on multiple datasets.

Video captioning is a challenging task that requires a deep understanding of visual scenes. State-of-the-art methods generate captions using either scene-level or object-level information but without explicitly modeling object interactions. Thus, they often fail to make visually grounded predictions, and are sensitive to spurious correlations. In this paper, we propose a novel spatio-temporal graph model for video captioning that exploits object interactions in space and time. Our model builds interpretable links and is able to provide explicit visual grounding. To avoid unstable performance caused by the variable number of objects, we further propose an object-aware knowledge distillation mechanism, in which local object information is used to regularize global scene features. We demonstrate the efficacy of our approach through extensive experiments on two benchmarks, showing our approach yields competitive performance with interpretable predictions.

Semantic reconstruction of indoor scenes refers to both scene understanding and object reconstruction. Existing works either address one part of this problem or focus on independent objects. In this paper, we bridge the gap between understanding and reconstruction, and propose an end-to-end solution to jointly reconstruct room layout, object bounding boxes and meshes from a single image. Instead of separately resolving scene understanding and object reconstruction, our method builds upon a holistic scene context and proposes a coarse-to-fine hierarchy with three components: 1. room layout with camera pose; 2. 3D object bounding boxes; 3. object meshes. We argue that understanding the context of each component can assist the task of parsing the others, which enables joint understanding and reconstruction. The experiments on the SUN RGB-D and Pix3D datasets demonstrate that our method consistently outperforms existing methods in indoor layout estimation, 3D object detection and mesh reconstruction.

Most existing event extraction (EE) methods merely extract event arguments within the sentence scope. However, such sentence-level EE methods struggle to handle soaring amounts of documents from emerging applications, such as finance, legislation, health, etc., where event arguments always scatter across different sentences, and even multiple such event mentions frequently co-exist in the same document. To address these challenges, we propose a novel end-to-end model, Doc2EDAG, which can generate an entity-based directed acyclic graph to fulfill the document-level EE (DEE) effectively. Moreover, we reformalize a DEE task with the no-trigger-words design to ease the document-level event labeling. To demonstrate the effectiveness of Doc2EDAG, we build a large-scale real-world dataset consisting of Chinese financial announcements with the challenges mentioned above. Extensive experiments with comprehensive analyses illustrate the superiority of Doc2EDAG over state-of-the-art methods. Data and codes can be found at //github.com/dolphin-zs/Doc2EDAG.

Within the rapidly developing Internet of Things (IoT), numerous and diverse physical devices, Edge devices, Cloud infrastructure, and their quality of service requirements (QoS), need to be represented within a unified specification in order to enable rapid IoT application development, monitoring, and dynamic reconfiguration. But heterogeneities among different configuration knowledge representation models pose limitations for acquisition, discovery and curation of configuration knowledge for coordinated IoT applications. This paper proposes a unified data model to represent IoT resource configuration knowledge artifacts. It also proposes IoT-CANE (Context-Aware recommendatioN systEm) to facilitate incremental knowledge acquisition and declarative context driven knowledge recommendation.

Degradation of image quality due to the presence of haze is a very common phenomenon. Existing DehazeNet [3], MSCNN [11] tackled the drawbacks of hand crafted haze relevant features. However, these methods have the problem of color distortion in gloomy (poor illumination) environment. In this paper, a cardinal (red, green and blue) color fusion network for single image haze removal is proposed. In first stage, network fusses color information present in hazy images and generates multi-channel depth maps. The second stage estimates the scene transmission map from generated dark channels using multi channel multi scale convolutional neural network (McMs-CNN) to recover the original scene. To train the proposed network, we have used two standard datasets namely: ImageNet [5] and D-HAZY [1]. Performance evaluation of the proposed approach has been carried out using structural similarity index (SSIM), mean square error (MSE) and peak signal to noise ratio (PSNR). Performance analysis shows that the proposed approach outperforms the existing state-of-the-art methods for single image dehazing.