Chang Liu

Ryo Yoshida, Yoshihiro Hayashi, Hidemine Furuya et al.

Developing large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such as natural language processing, materials science, particularly polymer research, has significantly lagged in developing extensive open datasets. This lag is primarily due to the high costs of polymer synthesis and property measurements, along with the vastness and complexity of the chemical space. This study presents PolyOmics, an omics-scale computational database generated through fully automated molecular dynamics simulation pipelines that provide diverse physical properties for over $10^5$ polymeric materials. The PolyOmics database is collaboratively developed by approximately 260 researchers from 48 institutions to bridge the gap between academia and industry. Machine learning models pretrained on PolyOmics can be efficiently fine-tuned for a wide range of real-world downstream tasks, even when only limited experimental data are available. Notably, the generalisation capability of these simulation-to-real transfer models improve significantly as the size of the PolyOmics database increases, exhibiting power-law scaling. The emergence of scaling laws supports the "more is better" principle, highlighting the significance of ultralarge-scale computational materials data for improving real-world prediction performance. This unprecedented omics-scale database reveals vast unexplored regions of polymer materials, providing a foundation for AI-driven polymer science.

Chang Liu, Jiangrong Shen, Xuming Ran et al.

Artificial neural networks (ANNs) have demonstrated outstanding performance in numerous tasks, but deployment in resource-constrained environments remains a challenge due to their high computational and memory requirements. Spiking neural networks (SNNs) operate through discrete spike events and offer superior energy efficiency, providing a bio-inspired alternative. However, current ANN-to-SNN conversion often results in significant accuracy loss and increased inference time due to conversion errors such as clipping, quantization, and uneven activation. This paper proposes a novel ANN-to-SNN conversion framework based on error compensation learning. We introduce a learnable threshold clipping function, dual-threshold neurons, and an optimized membrane potential initialization strategy to mitigate the conversion error. Together, these techniques address the clipping error through adaptive thresholds, dynamically reduce the quantization error through dual-threshold neurons, and minimize the non-uniformity error by effectively managing the membrane potential. Experimental results on CIFAR-10, CIFAR-100, ImageNet datasets show that our method achieves high-precision and ultra-low latency among existing conversion methods. Using only two time steps, our method significantly reduces the inference time while maintains competitive accuracy of 94.75% on CIFAR-10 dataset under ResNet-18 structure. This research promotes the practical application of SNNs on low-power hardware, making efficient real-time processing possible.

Zengyi Wo, Wenjun Wang, Minglai Shao et al.

In the real world, anomalous entities often add more legitimate connections while hiding direct links with other anomalous entities, leading to heterophilic structures in anomalous networks that most GNN-based techniques fail to address. Several works have been proposed to tackle this issue in the spatial domain. However, these methods overlook the complex relationships between node structure encoding, node features, and their contextual environment and rely on principled guidance, research on solving spectral domain heterophilic problems remains limited. This study analyzes the spectral distribution of nodes with different heterophilic degrees and discovers that the heterophily of anomalous nodes causes the spectral energy to shift from low to high frequencies. To address the above challenges, we propose a spectral neural network CES2-GAD based on causal edge separation for anomaly detection on heterophilic graphs. Firstly, CES2-GAD will separate the original graph into homophilic and heterophilic edges using causal interventions. Subsequently, various hybrid-spectrum filters are used to capture signals from the segmented graphs. Finally, representations from multiple signals are concatenated and input into a classifier to predict anomalies. Extensive experiments with real-world datasets have proven the effectiveness of the method we proposed.

Chang Liu, Guanjie Zheng, Zhenhui Li

The heavy traffic and related issues have always been concerns for modern cities. With the help of deep learning and reinforcement learning, people have proposed various policies to solve these traffic-related problems, such as smart traffic signal control systems and taxi dispatching systems. People usually validate these policies in a city simulator, since directly applying them in the real city introduces real cost. However, these policies validated in the city simulator may fail in the real city if the simulator is significantly different from the real world. To tackle this problem, we need to build a real-like traffic simulation system. Therefore, in this paper, we propose to learn the human routing model, which is one of the most essential part in the traffic simulator. This problem has two major challenges. First, human routing decisions are determined by multiple factors, besides the common time and distance factor. Second, current historical routes data usually covers just a small portion of vehicles, due to privacy and device availability issues. To address these problems, we propose a theory-guided residual network model, where the theoretical part can emphasize the general principles for human routing decisions (e.g., fastest route), and the residual part can capture drivable condition preferences (e.g., local road or highway). Since the theoretical part is composed of traditional shortest path algorithms that do not need data to train, our residual network can learn human routing models from limited data. We have conducted extensive experiments on multiple real-world datasets to show the superior performance of our model, especially with small data. Besides, we have also illustrated why our model is better at recovering real routes through case studies.

Chang Liu, Zetian Jiang, Runzhong Wang et al.

Graph matching (GM) has been a building block in various areas including computer vision and pattern recognition. Despite recent impressive progress, existing deep GM methods often have obvious difficulty in handling outliers, which are ubiquitous in practice. We propose a deep reinforcement learning based approach RGM, whose sequential node matching scheme naturally fits the strategy for selective inlier matching against outliers. A revocable action framework is devised to improve the agent's flexibility against the complex constrained GM. Moreover, we propose a quadratic approximation technique to regularize the affinity score, in the presence of outliers. As such, the agent can finish inlier matching timely when the affinity score stops growing, for which otherwise an additional parameter i.e. the number of inliers is needed to avoid matching outliers. In this paper, we focus on learning the back-end solver under the most general form of GM: the Lawler's QAP, whose input is the affinity matrix. Especially, our approach can also boost existing GM methods that use such input. Experiments on multiple real-world datasets demonstrate its performance regarding both accuracy and robustness.

Chang Liu, Huichu Zhang, Weinan Zhang et al.

The heavy traffic congestion problem has always been a concern for modern cities. To alleviate traffic congestion, researchers use reinforcement learning (RL) to develop better traffic signal control (TSC) algorithms in recent years. However, most RL models are trained and tested in the same traffic flow environment, which results in a serious overfitting problem. Since the traffic flow environment in the real world keeps varying, these models can hardly be applied due to the lack of generalization ability. Besides, the limited number of accessible traffic flow data brings extra difficulty in testing the generalization ability of the models. In this paper, we design a novel traffic flow generator based on Wasserstein generative adversarial network to generate sufficient diverse and quality traffic flows and use them to build proper training and testing environments. Then we propose a meta-RL TSC framework GeneraLight to improve the generalization ability of TSC models. GeneraLight boosts the generalization performance by combining the idea of flow clustering and model-agnostic meta-learning. We conduct extensive experiments on multiple real-world datasets to show the superior performance of GeneraLight on generalizing to different traffic flows.

Shen Gao, Xiuying Chen, Chang Liu et al.

Stickers with vivid and engaging expressions are becoming increasingly popular in online messaging apps, and some works are dedicated to automatically select sticker response by matching text labels of stickers with previous utterances. However, due to their large quantities, it is impractical to require text labels for the all stickers. Hence, in this paper, we propose to recommend an appropriate sticker to user based on multi-turn dialog context history without any external labels. Two main challenges are confronted in this task. One is to learn semantic meaning of stickers without corresponding text labels. Another challenge is to jointly model the candidate sticker with the multi-turn dialog context. To tackle these challenges, we propose a sticker response selector (SRS) model. Specifically, SRS first employs a convolutional based sticker image encoder and a self-attention based multi-turn dialog encoder to obtain the representation of stickers and utterances. Next, deep interaction network is proposed to conduct deep matching between the sticker with each utterance in the dialog history. SRS then learns the short-term and long-term dependency between all interaction results by a fusion network to output the the final matching score. To evaluate our proposed method, we collect a large-scale real-world dialog dataset with stickers from one of the most popular online chatting platform. Extensive experiments conducted on this dataset show that our model achieves the state-of-the-art performance for all commonly-used metrics. Experiments also verify the effectiveness of each component of SRS. To facilitate further research in sticker selection field, we release this dataset of 340K multi-turn dialog and sticker pairs.

Chang Liu, Yanan Xu, Yanmin Zhu

In recent years, dock-less shared bikes have been widely spread across many cities in China and facilitate people's lives. However, at the same time, it also raises many problems about dock-less shared bike management due to the mismatching between demands and real distribution of bikes. Before deploying dock-less shared bikes in a city, companies need to make a plan for dispatching bikes from places having excessive bikes to locations with high demands for providing better services. In this paper, we study the problem of inferring fine-grained bike demands anywhere in a new city before the deployment of bikes. This problem is challenging because new city lacks training data and bike demands vary by both places and time. To solve the problem, we provide various methods to extract discriminative features from multi-source geographic data, such as POI, road networks and nighttime light, for each place. We utilize correlation Principle Component Analysis (coPCA) to deal with extracted features of both old city and new city to realize distribution adaption. Then, we adopt a discrete wavelet transform (DWT) based model to mine daily patterns for each place from fine-grained bike demand. We propose an attention based local CNN model, \textbf{ALCNN}, to infer the daily patterns with latent features from coPCA with multiple CNNs for modeling the influence of neighbor places. In addition, ALCNN merges latent features from multiple CNNs and can select a suitable size of influenced regions. The extensive experiments on real-life datasets show that the proposed approach outperforms competitive methods.