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We develop a framework for self-induced phase changes in programmable matter in which a collection of agents with limited computational and communication capabilities can collectively perform appropriate global tasks in response to local stimuli that dynamically appear and disappear. Agents reside on graph vertices, where each stimulus is only recognized locally, and agents communicate via token passing along edges to alert other agents to transition to an "aware" state when stimuli are present and an "unaware" state when the stimuli disappear. We present an Adaptive Stimuli Algorithm that is robust to competing waves of messages as multiple stimuli change, possibly adversarially. Moreover, in addition to handling arbitrary stimulus dynamics, the algorithm can handle agents reconfiguring the connections (edges) of the graph over time in a controlled way. As an application, we show how this Adaptive Stimuli Algorithm on reconfigurable graphs can be used to solve the foraging problem, where food sources may be discovered, removed, or shifted at arbitrary times. We would like the agents to consistently self-organize using only local interactions, such that if the food remains in position long enough, the agents transition to a gather phase, collectively forming a single large component with small perimeter around the food. Alternatively, if no food source has existed recently, the agents should self-induce a switch to a search phase in which they distribute themselves randomly throughout the lattice region to search for food. Unlike previous approaches to foraging, this process is indefinitely repeatable. Like a physical phase change, microscopic changes such as the deletion or addition of a single food source triggers these macroscopic, system-wide transitions as agents share information about the environment and respond locally to get the desired collective response.

Estimating state of health is a critical function of a battery management system but remains challenging due to the variability of operating conditions and usage requirements of real applications. As a result, techniques based on fitting equivalent circuit models may exhibit inaccuracy at extremes of performance and over long-term ageing, or instability of parameter estimates. Pure data-driven techniques, on the other hand, suffer from lack of generality beyond their training dataset. In this paper, we propose a hybrid approach combining data- and model-driven techniques for battery health estimation. Specifically, we demonstrate a Bayesian data-driven method, Gaussian process regression, to estimate model parameters as functions of states, operating conditions, and lifetime. Computational efficiency is ensured through a recursive approach yielding a unified joint state-parameter estimator that learns parameter dynamics from data and is robust to gaps and varying operating conditions. Results show the efficacy of the method, on both simulated and measured data, including accurate estimates and forecasts of battery capacity and internal resistance. This opens up new opportunities to understand battery ageing in real applications.

Network structures underlie the dynamics of many complex phenomena, from gene regulation and foodwebs to power grids and social media. Yet, as they often cannot be observed directly, their connectivities must be inferred from observations of their emergent dynamics. In this work we present a powerful computational method to infer large network adjacency matrices from time series data using a neural network, in order to provide uncertainty quantification on the prediction in a manner that reflects both the non-convexity of the inference problem as well as the noise on the data. This is useful since network inference problems are typically underdetermined, and a feature that has hitherto been lacking from such methods. We demonstrate our method's capabilities by inferring line failure locations in the British power grid from its response to a power cut. Since the problem is underdetermined, many classical statistical tools (e.g. regression) will not be straightforwardly applicable. Our method, in contrast, provides probability densities on each edge, allowing the use of hypothesis testing to make meaningful probabilistic statements about the location of the power cut. We also demonstrate our method's ability to learn an entire cost matrix for a non-linear model of economic activity in Greater London. Our method outperforms OLS regression on noisy data in terms of both speed and prediction accuracy, and scales as $N^2$ where OLS is cubic. Not having been specifically engineered for network inference, our method represents a general parameter estimation scheme that is applicable to any parameter dimension.

Graph Convolutional Networks (GCNs) have been widely applied in various fields due to their significant power on processing graph-structured data. Typical GCN and its variants work under a homophily assumption (i.e., nodes with same class are prone to connect to each other), while ignoring the heterophily which exists in many real-world networks (i.e., nodes with different classes tend to form edges). Existing methods deal with heterophily by mainly aggregating higher-order neighborhoods or combing the immediate representations, which leads to noise and irrelevant information in the result. But these methods did not change the propagation mechanism which works under homophily assumption (that is a fundamental part of GCNs). This makes it difficult to distinguish the representation of nodes from different classes. To address this problem, in this paper we design a novel propagation mechanism, which can automatically change the propagation and aggregation process according to homophily or heterophily between node pairs. To adaptively learn the propagation process, we introduce two measurements of homophily degree between node pairs, which is learned based on topological and attribute information, respectively. Then we incorporate the learnable homophily degree into the graph convolution framework, which is trained in an end-to-end schema, enabling it to go beyond the assumption of homophily. More importantly, we theoretically prove that our model can constrain the similarity of representations between nodes according to their homophily degree. Experiments on seven real-world datasets demonstrate that this new approach outperforms the state-of-the-art methods under heterophily or low homophily, and gains competitive performance under homophily.

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of targe data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at //github.com/BIT-DA/EADA.

Data in Knowledge Graphs often represents part of the current state of the real world. Thus, to stay up-to-date the graph data needs to be updated frequently. To utilize information from Knowledge Graphs, many state-of-the-art machine learning approaches use embedding techniques. These techniques typically compute an embedding, i.e., vector representations of the nodes as input for the main machine learning algorithm. If a graph update occurs later on -- specifically when nodes are added or removed -- the training has to be done all over again. This is undesirable, because of the time it takes and also because downstream models which were trained with these embeddings have to be retrained if they change significantly. In this paper, we investigate embedding updates that do not require full retraining and evaluate them in combination with various embedding models on real dynamic Knowledge Graphs covering multiple use cases. We study approaches that place newly appearing nodes optimally according to local information, but notice that this does not work well. However, we find that if we continue the training of the old embedding, interleaved with epochs during which we only optimize for the added and removed parts, we obtain good results in terms of typical metrics used in link prediction. This performance is obtained much faster than with a complete retraining and hence makes it possible to maintain embeddings for dynamic Knowledge Graphs.

Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph representation. However, there is an inherent gap between self-supervised tasks and downstream tasks in terms of optimization objective and training data. Conventional pre-training methods may be not effective enough on knowledge transfer since they do not make any adaptation for downstream tasks. To solve such problems, we propose a new transfer learning paradigm on GNNs which could effectively leverage self-supervised tasks as auxiliary tasks to help the target task. Our methods would adaptively select and combine different auxiliary tasks with the target task in the fine-tuning stage. We design an adaptive auxiliary loss weighting model to learn the weights of auxiliary tasks by quantifying the consistency between auxiliary tasks and the target task. In addition, we learn the weighting model through meta-learning. Our methods can be applied to various transfer learning approaches, it performs well not only in multi-task learning but also in pre-training and fine-tuning. Comprehensive experiments on multiple downstream tasks demonstrate that the proposed methods can effectively combine auxiliary tasks with the target task and significantly improve the performance compared to state-of-the-art methods.

Recently, contrastive learning (CL) has emerged as a successful method for unsupervised graph representation learning. Most graph CL methods first perform stochastic augmentation on the input graph to obtain two graph views and maximize the agreement of representations in the two views. Despite the prosperous development of graph CL methods, the design of graph augmentation schemes -- a crucial component in CL -- remains rarely explored. We argue that the data augmentation schemes should preserve intrinsic structures and attributes of graphs, which will force the model to learn representations that are insensitive to perturbation on unimportant nodes and edges. However, most existing methods adopt uniform data augmentation schemes, like uniformly dropping edges and uniformly shuffling features, leading to suboptimal performance. In this paper, we propose a novel graph contrastive representation learning method with adaptive augmentation that incorporates various priors for topological and semantic aspects of the graph. Specifically, on the topology level, we design augmentation schemes based on node centrality measures to highlight important connective structures. On the node attribute level, we corrupt node features by adding more noise to unimportant node features, to enforce the model to recognize underlying semantic information. We perform extensive experiments of node classification on a variety of real-world datasets. Experimental results demonstrate that our proposed method consistently outperforms existing state-of-the-art baselines and even surpasses some supervised counterparts, which validates the effectiveness of the proposed contrastive framework with adaptive augmentation.

Relying entirely on an attention mechanism, the Transformer introduced by Vaswani et al. (2017) achieves state-of-the-art results for machine translation. In contrast to recurrent and convolutional neural networks, it does not explicitly model relative or absolute position information in its structure. Instead, it requires adding representations of absolute positions to its inputs. In this work we present an alternative approach, extending the self-attention mechanism to efficiently consider representations of the relative positions, or distances between sequence elements. On the WMT 2014 English-to-German and English-to-French translation tasks, this approach yields improvements of 1.3 BLEU and 0.3 BLEU over absolute position representations, respectively. Notably, we observe that combining relative and absolute position representations yields no further improvement in translation quality. We describe an efficient implementation of our method and cast it as an instance of relation-aware self-attention mechanisms that can generalize to arbitrary graph-labeled inputs.