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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 paper 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.

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人工智能將與科研深度結合,成為科學家繼計算機之后的新生產工具。

Dense SLAM based on monocular cameras does indeed have immense application value in the field of AR/VR, especially when it is performed on a mobile device. In this paper, we propose a novel method that integrates a light-weight depth completion network into a sparse SLAM system using a multi-basis depth representation, so that dense mapping can be performed online even on a mobile phone. Specifically, we present a specifically optimized multi-basis depth completion network, called BBC-Net, tailored to the characteristics of traditional sparse SLAM systems. BBC-Net can predict multiple balanced bases and a confidence map from a monocular image with sparse points generated by off-the-shelf keypoint-based SLAM systems. The final depth is a linear combination of predicted depth bases that can be optimized by tuning the corresponding weights. To seamlessly incorporate the weights into traditional SLAM optimization and ensure efficiency and robustness, we design a set of depth weight factors, which makes our network a versatile plug-in module, facilitating easy integration into various existing sparse SLAM systems and significantly enhancing global depth consistency through bundle adjustment. To verify the portability of our method, we integrate BBC-Net into two representative SLAM systems. The experimental results on various datasets show that the proposed method achieves better performance in monocular dense mapping than the state-of-the-art methods. We provide an online demo running on a mobile phone, which verifies the efficiency and mapping quality of the proposed method in real-world scenarios.

While Multimodal Large Language Models (MLLMs) are widely used for a variety of vision-language tasks, one observation is that they sometimes misinterpret visual inputs or fail to follow textual instructions even in straightforward cases, leading to irrelevant responses, mistakes, and ungrounded claims. This observation is analogous to a phenomenon in neuropsychology known as Agnosia, an inability to correctly process sensory modalities and recognize things (e.g., objects, colors, relations). In our study, we adapt this similar concept to define "agnosia in MLLMs", and our goal is to comprehensively evaluate and mitigate such agnosia in MLLMs. Inspired by the diagnosis and treatment process in neuropsychology, we propose a novel framework EMMA (Evaluation and Mitigation of Multimodal Agnosia). In EMMA, we develop an evaluation module that automatically creates fine-grained and diverse visual question answering examples to assess the extent of agnosia in MLLMs comprehensively. We also develop a mitigation module to reduce agnosia in MLLMs through multimodal instruction tuning on fine-grained conversations. To verify the effectiveness of our framework, we evaluate and analyze agnosia in seven state-of-the-art MLLMs using 9K test samples. The results reveal that most of them exhibit agnosia across various aspects and degrees. We further develop a fine-grained instruction set and tune MLLMs to mitigate agnosia, which led to notable improvement in accuracy.

The issue of shortcut learning is widely known in NLP and has been an important research focus in recent years. Unintended correlations in the data enable models to easily solve tasks that were meant to exhibit advanced language understanding and reasoning capabilities. In this survey paper, we focus on the field of machine reading comprehension (MRC), an important task for showcasing high-level language understanding that also suffers from a range of shortcuts. We summarize the available techniques for measuring and mitigating shortcuts and conclude with suggestions for further progress in shortcut research. Importantly, we highlight two concerns for shortcut mitigation in MRC: (1) the lack of public challenge sets, a necessary component for effective and reusable evaluation, and (2) the lack of certain mitigation techniques that are prominent in other areas.

Emotion recognition is a complex task due to the inherent subjectivity in both the perception and production of emotions. The subjectivity of emotions poses significant challenges in developing accurate and robust computational models. This thesis examines critical facets of emotion recognition, beginning with the collection of diverse datasets that account for psychological factors in emotion production. To handle the challenge of non-representative training data, this work collects the Multimodal Stressed Emotion dataset, which introduces controlled stressors during data collection to better represent real-world influences on emotion production. To address issues with label subjectivity, this research comprehensively analyzes how data augmentation techniques and annotation schemes impact emotion perception and annotator labels. It further handles natural confounding variables and variations by employing adversarial networks to isolate key factors like stress from learned emotion representations during model training. For tackling concerns about leakage of sensitive demographic variables, this work leverages adversarial learning to strip sensitive demographic information from multimodal encodings. Additionally, it proposes optimized sociological evaluation metrics aligned with cost-effective, real-world needs for model testing. This research advances robust, practical emotion recognition through multifaceted studies of challenges in datasets, labels, modeling, demographic and membership variable encoding in representations, and evaluation. The groundwork has been laid for cost-effective, generalizable emotion recognition models that are less likely to encode sensitive demographic information.

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.

Learning on big data brings success for artificial intelligence (AI), but the annotation and training costs are expensive. In future, learning on small data is one of the ultimate purposes of AI, which requires machines to recognize objectives and scenarios relying on small data as humans. A series of machine learning models is going on this way such as active learning, few-shot learning, deep clustering. However, there are few theoretical guarantees for their generalization performance. Moreover, most of their settings are passive, that is, the label distribution is explicitly controlled by one specified sampling scenario. This survey follows the agnostic active sampling under a PAC (Probably Approximately Correct) framework to analyze the generalization error and label complexity of learning on small data using a supervised and unsupervised fashion. With these theoretical analyses, we categorize the small data learning models from two geometric perspectives: the Euclidean and non-Euclidean (hyperbolic) mean representation, where their optimization solutions are also presented and discussed. Later, some potential learning scenarios that may benefit from small data learning are then summarized, and their potential learning scenarios are also analyzed. Finally, some challenging applications such as computer vision, natural language processing that may benefit from learning on small data are also surveyed.

Australia is a leading AI nation with strong allies and partnerships. Australia has prioritised robotics, AI, and autonomous systems to develop sovereign capability for the military. Australia commits to Article 36 reviews of all new means and methods of warfare to ensure weapons and weapons systems are operated within acceptable systems of control. Additionally, Australia has undergone significant reviews of the risks of AI to human rights and within intelligence organisations and has committed to producing ethics guidelines and frameworks in Security and Defence. Australia is committed to OECD's values-based principles for the responsible stewardship of trustworthy AI as well as adopting a set of National AI ethics principles. While Australia has not adopted an AI governance framework specifically for Defence; Defence Science has published 'A Method for Ethical AI in Defence' (MEAID) technical report which includes a framework and pragmatic tools for managing ethical and legal risks for military applications of AI.

With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.

Graph Neural Networks (GNNs) have been studied from the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.

Deep neural networks (DNNs) are successful in many computer vision tasks. However, the most accurate DNNs require millions of parameters and operations, making them energy, computation and memory intensive. This impedes the deployment of large DNNs in low-power devices with limited compute resources. Recent research improves DNN models by reducing the memory requirement, energy consumption, and number of operations without significantly decreasing the accuracy. This paper surveys the progress of low-power deep learning and computer vision, specifically in regards to inference, and discusses the methods for compacting and accelerating DNN models. The techniques can be divided into four major categories: (1) parameter quantization and pruning, (2) compressed convolutional filters and matrix factorization, (3) network architecture search, and (4) knowledge distillation. We analyze the accuracy, advantages, disadvantages, and potential solutions to the problems with the techniques in each category. We also discuss new evaluation metrics as a guideline for future research.

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