No Arabic abstract
Community is a common characteristic of networks including social networks, biological networks, computer and information networks, to name a few. Community detection is a basic step for exploring and analysing these network data. Typically, homogenous network is a type of networks which consists of only one type of objects with one type of links connecting them. There has been a large body of developments in models and algorithms to detect communities over it. However, real-world networks naturally exhibit heterogeneous qualities appearing as multiple types of objects with multi-relational links connecting them. Those heterogeneous information could facilitate the community detection for its constituent homogeneous networks, but has not been fully explored. In this paper, we exploit heterogeneous multi-relational networks (HMRNet) and propose an efficient message passing based algorithm to simultaneously detect communities for all homogeneous networks. Specifically, an HMRNet is reorganized into a hierarchical structure with homogeneous networks as its layers and heterogeneous links connecting them. To detect communities in such an HMRNet, the problem is formulated as a maximum a posterior (MAP) over a factor graph. Finally a message passing based algorithm is derived to find a best solution of the MAP problem. Evaluation on both synthetic and real-world networks confirms the effectiveness of the proposed method.
With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry, and biology. While existing machine learning models have yielded superior performances in many occasions, most of them model and process molecular systems in terms of homogeneous graph, which severely limits the expressive power for representing diverse interactions. In practice, graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems. Thus, we propose the heterogeneous relational message passing network (HermNet), an end-to-end heterogeneous graph neural networks, to efficiently express multiple interactions in a single model with {it ab initio} accuracy. HermNet performs impressively against many top-performing models on both molecular and extended systems. Specifically, HermNet outperforms other tested models in nearly 75%, 83% and 94% of tasks on MD17, QM9 and extended systems datasets, respectively. Finally, we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory. Besides, HermNet is a universal framework, whose sub-networks could be replaced by other advanced models.
Graph neural networks (GNNs) are a powerful inductive bias for modelling algorithmic reasoning procedures and data structures. Their prowess was mainly demonstrated on tasks featuring Markovian dynamics, where querying any associated data structure depends only on its latest state. For many tasks of interest, however, it may be highly beneficial to support efficient data structure queries dependent on previous states. This requires tracking the data structures evolution through time, placing significant pressure on the GNNs latent representations. We introduce Persistent Message Passing (PMP), a mechanism which endows GNNs with capability of querying past state by explicitly persisting it: rather than overwriting node representations, it creates new nodes whenever required. PMP generalises out-of-distribution to more than 2x larger test inputs on dynamic temporal range queries, significantly outperforming GNNs which overwrite states.
We consider a simple, yet widely studied, set-up in which a Fusion Center (FC) is asked to make a binary decision about a sequence of system states by relying on the possibly corrupted decisions provided by byzantine nodes, i.e. nodes which deliberately alter the result of the local decision to induce an error at the fusion center. When independent states are considered, the optimum fusion rule over a batch of observations has already been derived, however its complexity prevents its use in conjunction with large observation windows. In this paper, we propose a near-optimal algorithm based on message passing that greatly reduces the computational burden of the optimum fusion rule. In addition, the proposed algorithm retains very good performance also in the case of dependent system states. By first focusing on the case of small observation windows, we use numerical simulations to show that the proposed scheme introduces a negligible increase of the decision error probability compared to the optimum fusion rule. We then analyse the performance of the new scheme when the FC make its decision by relying on long observation windows. We do so by considering both the case of independent and Markovian system states and show that the obtained performance are superior to those obtained with prior suboptimal schemes. As an additional result, we confirm the previous finding that, in some cases, it is preferable for the byzantine nodes to minimise the mutual information between the sequence system states and the reports submitted to the FC, rather than always flipping the local decision.
In this paper, we consider the compressed video background subtraction problem that separates the background and foreground of a video from its compressed measurements. The background of a video usually lies in a low dimensional space and the foreground is usually sparse. More importantly, each video frame is a natural image that has textural patterns. By exploiting these properties, we develop a message passing algorithm termed offline denoising-based turbo message passing (DTMP). We show that these structural properties can be efficiently handled by the existing denoising techniques under the turbo message passing framework. We further extend the DTMP algorithm to the online scenario where the video data is collected in an online manner. The extension is based on the similarity/continuity between adjacent video frames. We adopt the optical flow method to refine the estimation of the foreground. We also adopt the sliding window based background estimation to reduce complexity. By exploiting the Gaussianity of messages, we develop the state evolution to characterize the per-iteration performance of offline and online DTMP. Comparing to the existing algorithms, DTMP can work at much lower compression rates, and can subtract the background successfully with a lower mean squared error and better visual quality for both offline and online compressed video background subtraction.
Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however, consider the spatial direction from one atom to another, despite directional information playing a central role in empirical potentials for molecules, e.g. in angular potentials. To alleviate this limitation we propose directional message passing, in which we embed the messages passed between atoms instead of the atoms themselves. Each message is associated with a direction in coordinate space. These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule. We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them. Additionally, we use spherical Bessel functions and spherical harmonics to construct theoretically well-founded, orthogonal representations that achieve better performance than the currently prevalent Gaussian radial basis representations while using fewer than 1/4 of the parameters. We leverage these innovations to construct the directional message passing neural network (DimeNet). DimeNet outperforms previous GNNs on average by 76% on MD17 and by 31% on QM9. Our implementation is available online.