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.
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人工智能將與科(ke)研深度結合，成為科(ke)學家繼計(ji)算機之后的新生產工具。
Comparing Data-Driven and Mechanistic Models for Predicting Phenology in Deciduous Broadleaf Forests
Understanding the future climate is crucial for informed policy decisions on climate change prevention and mitigation. Earth system models play an important role in predicting future climate, requiring accurate representation of complex sub-processes that span multiple time scales and spatial scales. One such process that links seasonal and interannual climate variability to cyclical biological events is tree phenology in deciduous broadleaf forests. Phenological dates, such as the start and end of the growing season, are critical for understanding the exchange of carbon and water between the biosphere and the atmosphere. Mechanistic prediction of these dates is challenging. Hybrid modelling, which integrates data-driven approaches into complex models, offers a solution. In this work, as a first step towards this goal, train a deep neural network to predict a phenological index from meteorological time series. We find that this approach outperforms traditional process-based models. This highlights the potential of data-driven methods to improve climate predictions. We also analyze which variables and aspects of the time series influence the predicted onset of the season, in order to gain a better understanding of the advantages and limitations of our model.
Recently, there has been a growing interest in learning and explaining causal effects within Neural Network (NN) models. By virtue of NN architectures, previous approaches consider only direct and total causal effects assuming independence among input variables. We view an NN as a structural causal model (SCM) and extend our focus to include indirect causal effects by introducing feedforward connections among input neurons. We propose an ante-hoc method that captures and maintains direct, indirect, and total causal effects during NN model training. We also propose an algorithm for quantifying learned causal effects in an NN model and efficient approximation strategies for quantifying causal effects in high-dimensional data. Extensive experiments conducted on synthetic and real-world datasets demonstrate that the causal effects learned by our ante-hoc method better approximate the ground truth effects compared to existing methods.
Generative AI including large language models (LLMs) have recently gained significant interest in the geo-science community through its versatile task-solving capabilities including coding, spatial computations, generation of sample data, time-series forecasting, toponym recognition, or image classification. So far, the assessment of LLMs for spatial tasks has primarily focused on ChatGPT, arguably the most prominent AI chatbot, whereas other chatbots received less attention. To narrow this research gap, this study evaluates the correctness of responses for a set of 54 spatial tasks assigned to four prominent chatbots, i.e., ChatGPT-4, Bard, Claude-2, and Copilot. Overall, the chatbots performed well on spatial literacy, GIS theory, and interpretation of programming code and given functions, but revealed weaknesses in mapping, code generation, and code translation. ChatGPT-4 outperformed other chatbots across most task categories.
With the development in cognitive science and Large Language Models (LLMs), increasing connections have come to light between these two distinct fields. Building upon these connections, we propose a conjecture suggesting the existence of a duality between LLMs and Tulving's theory of memory. We identify a potential correspondence between Tulving's synergistic ecphory model (SEM) of retrieval and the emergent abilities observed in LLMs, serving as supporting evidence for our conjecture. Furthermore, we speculate that consciousness may be considered a form of emergent ability based on this duality. We also discuss how other theories of consciousness intersect with our research.
Parameter-Efficient Fine-Tuning (PEFT) is increasingly recognized as an effective method in speech processing. However, the optimal approach and the placement of PEFT methods remain inconclusive. Our study conducts extensive experiments to compare different PEFT methods and their layer-wise placement adapting Differentiable Architecture Search (DARTS). We also explore the use of ensemble learning to leverage diverse PEFT strategies. The results reveal that DARTS does not outperform the baseline approach, which involves inserting the same PEFT method into all layers of a Self-Supervised Learning (SSL) model. In contrast, an ensemble learning approach, particularly one employing majority voting, demonstrates superior performance. Our statistical evidence indicates that different PEFT methods learn in varied ways. This variation might explain why the synergistic integration of various PEFT methods through ensemble learning can harness their unique learning capabilities more effectively compared to individual layer-wise optimization.
Despite their appeal as physics-inspired, energy-based and generative nature, general Boltzmann Machines (BM) are considered intractable to train. This belief led to simplified models of BMs with restricted intralayer connections or layer-by-layer training of deep BMs. Recent developments in domain-specific hardware -- specifically probabilistic computers (p-computer) with probabilistic bits (p-bit) -- may change established wisdom on the tractability of deep BMs. In this paper, we show that deep and unrestricted BMs can be trained using p-computers generating hundreds of billions of Markov Chain Monte Carlo (MCMC) samples per second, on sparse networks developed originally for use in D-Wave's annealers. To maximize the efficiency of learning the p-computer, we introduce two families of Mean-Field Theory assisted learning algorithms, or xMFTs (x = Naive and Hierarchical). The xMFTs are used to estimate the averages and correlations during the positive phase of the contrastive divergence (CD) algorithm and our custom-designed p-computer is used to estimate the averages and correlations in the negative phase. A custom Field-Programmable-Gate Array (FPGA) emulation of the p-computer architecture takes up to 45 billion flips per second, allowing the implementation of CD-$n$ where $n$ can be of the order of millions, unlike RBMs where $n$ is typically 1 or 2. Experiments on the full MNIST dataset with the combined algorithm show that the positive phase can be efficiently computed by xMFTs without much degradation when the negative phase is computed by the p-computer. Our algorithm can be used in other scalable Ising machines and its variants can be used to train BMs, previously thought to be intractable.
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.
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.
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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