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Graph Neural Networks have emerged as an effective machine learning tool for multi-disciplinary tasks such as pharmaceutical molecule classification and chemical reaction prediction, because they can model non-euclidean relationships between different entities. Particle crushing, as a significant field of civil engineering, describes the breakage of granular materials caused by the breakage of particle fragment bonds under the modeling of numerical simulations, which motivates us to characterize the mechanical behaviors of particle crushing through the connectivity of particle fragments with Graph Neural Networks (GNNs). However, there lacks an open-source large-scale particle crushing dataset for research due to the expensive costs of laboratory tests or numerical simulations. Therefore, we firstly generate a dataset with 45,000 numerical simulations and 900 particle types to facilitate the research progress of machine learning for particle crushing. Secondly, we devise a hybrid framework based on GNNs to predict particle crushing strength in a particle fragment view with the advances of state of the art GNNs. Finally, we compare our hybrid framework against traditional machine learning methods and the plain MLP to verify its effectiveness. The usefulness of different features is further discussed through the gradient attribution explanation w.r.t the predictions. Our data and code are released at https://github.com/doujiang-zheng/GNN-For-Particle-Crushing.

Human mobility patterns have shown significant applications in policy-decision scenarios and economic behavior researches. The human mobility simulation task aims to generate human mobility trajectories given a small set of trajectory data, which have aroused much concern due to the scarcity and sparsity of human mobility data. Existing methods mostly rely on the static relationships of locations, while largely neglect the dynamic spatiotemporal effects of locations. On the one hand, spatiotemporal correspondences of visit distributions reveal the spatial proximity and the functionality similarity of locations. On the other hand, the varying durations in different locations hinder the iterative generation process of the mobility trajectory. Therefore, we propose a novel framework to model the dynamic spatiotemporal effects of locations, namely SpatioTemporal-Augmented gRaph neural networks (STAR). The STAR framework designs various spatiotemporal graphs to capture the spatiotemporal correspondences and builds a novel dwell branch to simulate the varying durations in locations, which is finally optimized in an adversarial manner. The comprehensive experiments over four real datasets for the human mobility simulation have verified the superiority of STAR to state-of-the-art methods. Our code is available at https://github.com/Star607/STAR-TKDE.

Graph Neural Networks (GNNs) have emerged as a powerful category of learning architecture for handling graph-structured data. However, existing GNNs typically ignore crucial structural characteristics in node-induced subgraphs, which thus limits their expressiveness for various downstream tasks. In this paper, we strive to strengthen the representative capabilities of GNNs by devising a dedicated plug-and-play normalization scheme, termed as SUbgraph-sPEcific FactoR Embedded Normalization (SuperNorm), that explicitly considers the intra-connection information within each node-induced subgraph. To this end, we embed the subgraph-specific factor at the beginning and the end of the standard BatchNorm, as well as incorporate graph instance-specific statistics for improved distinguishable capabilities. In the meantime, we provide theoretical analysis to support that, with the elaborated SuperNorm, an arbitrary GNN is at least as powerful as the 1-WL test in distinguishing non-isomorphism graphs. Furthermore, the proposed SuperNorm scheme is also demonstrated to alleviate the over-smoothing phenomenon. Experimental results related to predictions of graph, node, and link properties on the eight popular datasets demonstrate the effectiveness of the proposed method. The code is available at https://github.com/chenchkx/SuperNorm., Comment: 13 pages, 7 figures

Temporal graphs exhibit dynamic interactions between nodes over continuous time, whose topologies evolve with time elapsing. The whole temporal neighborhood of nodes reveals the varying preferences of nodes. However, previous works usually generate dynamic representation with limited neighbors for simplicity, which results in both inferior performance and high latency of online inference. Therefore, in this paper, we propose a novel method of temporal graph convolution with the whole neighborhood, namely Temporal Aggregation and Propagation Graph Neural Networks (TAP-GNN). Specifically, we firstly analyze the computational complexity of the dynamic representation problem by unfolding the temporal graph in a message-passing paradigm. The expensive complexity motivates us to design the AP (aggregation and propagation) block, which significantly reduces the repeated computation of historical neighbors. The final TAP-GNN supports online inference in the graph stream scenario, which incorporates the temporal information into node embeddings with a temporal activation function and a projection layer besides several AP blocks. Experimental results on various real-life temporal networks show that our proposed TAP-GNN outperforms existing temporal graph methods by a large margin in terms of both predictive performance and online inference latency. Our code is available at \url{https://github.com/doujiang-zheng/TAP-GNN}., Comment: Published by IEEE Transactions on Knowledge and Data Engineering, April 2023. We have updated the latest experimental results of baselines

Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules. Conventional rule-based or expert-based computer-aided synthesis has obvious limitations, such as high labor costs and limited search space. In recent years, dramatic breakthroughs driven by artificial intelligence have revolutionized retrosynthesis. Here we aim to present a comprehensive review of recent advances in AI-based retrosynthesis. For single-step and multi-step retrosynthesis both, we first list their goal and provide a thorough taxonomy of existing methods. Afterwards, we analyze these methods in terms of their mechanism and performance, and introduce popular evaluation metrics for them, in which we also provide a detailed comparison among representative methods on several public datasets. In the next part we introduce popular databases and established platforms for retrosynthesis. Finally, this review concludes with a discussion about promising research directions in this field., Comment: 27 pages, 6 figurs, 4 tables

Value Decomposition (VD) aims to deduce the contributions of agents for decentralized policies in the presence of only global rewards, and has recently emerged as a powerful credit assignment paradigm for tackling cooperative Multi-Agent Reinforcement Learning (MARL) problems. One of the main challenges in VD is to promote diverse behaviors among agents, while existing methods directly encourage the diversity of learned agent networks with various strategies. However, we argue that these dedicated designs for agent networks are still limited by the indistinguishable VD network, leading to homogeneous agent behaviors and thus downgrading the cooperation capability. In this paper, we propose a novel Contrastive Identity-Aware learning (CIA) method, explicitly boosting the credit-level distinguishability of the VD network to break the bottleneck of multi-agent diversity. Specifically, our approach leverages contrastive learning to maximize the mutual information between the temporal credits and identity representations of different agents, encouraging the full expressiveness of credit assignment and further the emergence of individualities. The algorithm implementation of the proposed CIA module is simple yet effective that can be readily incorporated into various VD architectures. Experiments on the SMAC benchmarks and across different VD backbones demonstrate that the proposed method yields results superior to the state-of-the-art counterparts. Our code is available at https://github.com/liushunyu/CIA.

Deep cooperative multi-agent reinforcement learning has demonstrated its remarkable success over a wide spectrum of complex control tasks. However, recent advances in multi-agent learning mainly focus on value decomposition while leaving entity interactions still intertwined, which easily leads to over-fitting on noisy interactions between entities. In this work, we introduce a novel interactiOn Pattern disenTangling (OPT) method, to disentangle the entity interactions into interaction prototypes, each of which represents an underlying interaction pattern within a subgroup of the entities. OPT facilitates filtering the noisy interactions between irrelevant entities and thus significantly improves generalizability as well as interpretability. Specifically, OPT introduces a sparse disagreement mechanism to encourage sparsity and diversity among discovered interaction prototypes. Then the model selectively restructures these prototypes into a compact interaction pattern by an aggregator with learnable weights. To alleviate the training instability issue caused by partial observability, we propose to maximize the mutual information between the aggregation weights and the history behaviors of each agent. Experiments on single-task, multi-task and zero-shot benchmarks demonstrate that the proposed method yields results superior to the state-of-the-art counterparts. Our code is available at https://github.com/liushunyu/OPT., Comment: Accepted by IEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI)

Despite the promising results achieved, state-of-the-art interactive reinforcement learning schemes rely on passively receiving supervision signals from advisor experts, in the form of either continuous monitoring or pre-defined rules, which inevitably result in a cumbersome and expensive learning process. In this paper, we introduce a novel initiative advisor-in-the-loop actor-critic framework, termed as Ask-AC, that replaces the unilateral advisor-guidance mechanism with a bidirectional learner-initiative one, and thereby enables a customized and efficacious message exchange between learner and advisor. At the heart of Ask-AC are two complementary components, namely action requester and adaptive state selector, that can be readily incorporated into various discrete actor-critic architectures. The former component allows the agent to initiatively seek advisor intervention in the presence of uncertain states, while the latter identifies the unstable states potentially missed by the former especially when environment changes, and then learns to promote the ask action on such states. Experimental results on both stationary and non-stationary environments and across different actor-critic backbones demonstrate that the proposed framework significantly improves the learning efficiency of the agent, and achieves the performances on par with those obtained by continuous advisor monitoring., Comment: Accepted by IEEE Transactions on Systems, Man and Cybernetics: Systems (TSMC)

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation problem, where the typical SMILES is adopted for molecule representations. However, the general-purpose SMILES neglects the characteristics of chemical reactions, where the molecular graph topology is largely unaltered from reactants to products, resulting in the suboptimal performance of SMILES if straightforwardly applied. In this article, we propose the root-aligned SMILES (R-SMILES), which specifies a tightly aligned one-to-one mapping between the product and the reactant SMILES for more efficient synthesis prediction. Due to the strict one-to-one mapping and reduced edit distance, the computational model is largely relieved from learning the complex syntax and dedicated to learning the chemical knowledge for reactions. We compare the proposed R-SMILES with various state-of-the-art baselines and show that it significantly outperforms them all, demonstrating the superiority of the proposed method., Comment: Chemical Science 2022. Main paper: 16 pages, 5 figures, and 6 tables; supplementary information: 8 pages, 5 figures and 3 tables. Code repository: https://github.com/otori-bird/retrosynthesis

Although deep learning has achieved impressive advances in transient stability assessment of power systems, the insufficient and imbalanced samples still trap the training effect of the data-driven methods. This paper proposes a controllable sample generation framework based on Conditional Tabular Generative Adversarial Network (CTGAN) to generate specified transient stability samples. To fit the complex feature distribution of the transient stability samples, the proposed framework firstly models the samples as tabular data and uses Gaussian mixture models to normalize the tabular data. Then we transform multiple conditions into a single conditional vector to enable multi-conditional generation. Furthermore, this paper introduces three evaluation metrics to verify the quality of generated samples based on the proposed framework. Experimental results on the IEEE 39-bus system show that the proposed framework effectively balances the transient stability samples and significantly improves the performance of transient stability assessment models.

Recently, Convolutional Neural Network (CNN) has achieved excellent performance in the classification task. It is widely known that CNN is deemed as a 'black-box', which is hard for understanding the prediction mechanism and debugging the wrong prediction. Some model debugging and explanation works are developed for solving the above drawbacks. However, those methods focus on explanation and diagnosing possible causes for model prediction, based on which the researchers handle the following optimization of models manually. In this paper, we propose the first completely automatic model diagnosing and treating tool, termed as Model Doctor. Based on two discoveries that 1) each category is only correlated with sparse and specific convolution kernels, and 2) adversarial samples are isolated while normal samples are successive in the feature space, a simple aggregate gradient constraint is devised for effectively diagnosing and optimizing CNN classifiers. The aggregate gradient strategy is a versatile module for mainstream CNN classifiers. Extensive experiments demonstrate that the proposed Model Doctor applies to all existing CNN classifiers, and improves the accuracy of $16$ mainstream CNN classifiers by 1%-5%., Comment: Accepted by AAAI 2022

Graph-level representation learning is the pivotal step for downstream tasks that operate on the whole graph. The most common approach to this problem heretofore is graph pooling, where node features are typically averaged or summed to obtain the graph representations. However, pooling operations like averaging or summing inevitably cause massive information missing, which may severely downgrade the final performance. In this paper, we argue what is crucial to graph-level downstream tasks includes not only the topological structure but also the distribution from which nodes are sampled. Therefore, powered by existing Graph Neural Networks (GNN), we propose a new plug-and-play pooling module, termed as Distribution Knowledge Embedding (DKEPool), where graphs are rephrased as distributions on top of GNNs and the pooling goal is to summarize the entire distribution information instead of retaining a certain feature vector by simple predefined pooling operations. A DKEPool network de facto disassembles representation learning into two stages, structure learning and distribution learning. Structure learning follows a recursive neighborhood aggregation scheme to update node features where structure information is obtained. Distribution learning, on the other hand, omits node interconnections and focuses more on the distribution depicted by all the nodes. Extensive experiments demonstrate that the proposed DKEPool significantly and consistently outperforms the state-of-the-art methods., Comment: 10 pages, 5 figures, 5 tables

Graphs have been widely adopted to denote structural connections between entities. The relations are in many cases heterogeneous, but entangled together and denoted merely as a single edge between a pair of nodes. For example, in a social network graph, users in different latent relationships like friends and colleagues, are usually connected via a bare edge that conceals such intrinsic connections. In this paper, we introduce a novel graph convolutional network (GCN), termed as factorizable graph convolutional network(FactorGCN), that explicitly disentangles such intertwined relations encoded in a graph. FactorGCN takes a simple graph as input, and disentangles it into several factorized graphs, each of which represents a latent and disentangled relation among nodes. The features of the nodes are then aggregated separately in each factorized latent space to produce disentangled features, which further leads to better performances for downstream tasks. We evaluate the proposed FactorGCN both qualitatively and quantitatively on the synthetic and real-world datasets, and demonstrate that it yields truly encouraging results in terms of both disentangling and feature aggregation. Code is publicly available at https://github.com/ihollywhy/FactorGCN.PyTorch., Comment: Accepted by NeurIPS 2020