Meng Liu

Xuan Zhang, Limei Wang, Jacob Helwig et al. · cambridge, mit

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.

Meng Liu, Ke Liang, Dayu Hu et al.

Audiovisual data is everywhere in this digital age, which raises higher requirements for the deep learning models developed on them. To well handle the information of the multi-modal data is the key to a better audiovisual modal. We observe that these audiovisual data naturally have temporal attributes, such as the time information for each frame in the video. More concretely, such data is inherently multi-modal according to both audio and visual cues, which proceed in a strict chronological order. It indicates that temporal information is important in multi-modal acoustic event modeling for both intra- and inter-modal. However, existing methods deal with each modal feature independently and simply fuse them together, which neglects the mining of temporal relation and thus leads to sub-optimal performance. With this motivation, we propose a Temporal Multi-modal graph learning method for Acoustic event Classification, called TMac, by modeling such temporal information via graph learning techniques. In particular, we construct a temporal graph for each acoustic event, dividing its audio data and video data into multiple segments. Each segment can be considered as a node, and the temporal relationships between nodes can be considered as timestamps on their edges. In this case, we can smoothly capture the dynamic information in intra-modal and inter-modal. Several experiments are conducted to demonstrate TMac outperforms other SOTA models in performance. Our code is available at https://github.com/MGitHubL/TMac.

Yue Liu, Ke Liang, Jun Xia et al.

Deep graph clustering, which aims to group nodes into disjoint clusters by neural networks in an unsupervised manner, has attracted great attention in recent years. Although the performance has been largely improved, the excellent performance of the existing methods heavily relies on an accurately predefined cluster number, which is not always available in the real-world scenario. To enable the deep graph clustering algorithms to work without the guidance of the predefined cluster number, we propose a new deep graph clustering method termed Reinforcement Graph Clustering (RGC). In our proposed method, cluster number determination and unsupervised representation learning are unified into a uniform framework by the reinforcement learning mechanism. Concretely, the discriminative node representations are first learned with the contrastive pretext task. Then, to capture the clustering state accurately with both local and global information in the graph, both node and cluster states are considered. Subsequently, at each state, the qualities of different cluster numbers are evaluated by the quality network, and the greedy action is executed to determine the cluster number. In order to conduct feedback actions, the clustering-oriented reward function is proposed to enhance the cohesion of the same clusters and separate the different clusters. Extensive experiments demonstrate the effectiveness and efficiency of our proposed method. The source code of RGC is shared at https://github.com/yueliu1999/RGC and a collection (papers, codes and, datasets) of deep graph clustering is shared at https://github.com/yueliu1999/Awesome-Deep-Graph-Clustering on Github.

Meng Liu, Ke Liang, Yue Liu et al.

Temporal graph clustering (TGC) is a crucial task in temporal graph learning. Its focus is on node clustering on temporal graphs, and it offers greater flexibility for large-scale graph structures due to the mechanism of temporal graph methods. However, the development of TGC is currently constrained by a significant problem: the lack of suitable and reliable large-scale temporal graph datasets to evaluate clustering performance. In other words, most existing temporal graph datasets are in small sizes, and even large-scale datasets contain only a limited number of available node labels. It makes evaluating models for large-scale temporal graph clustering challenging. To address this challenge, we build arXiv4TGC, a set of novel academic datasets (including arXivAI, arXivCS, arXivMath, arXivPhy, and arXivLarge) for large-scale temporal graph clustering. In particular, the largest dataset, arXivLarge, contains 1.3 million labeled available nodes and 10 million temporal edges. We further compare the clustering performance with typical temporal graph learning models on both previous classic temporal graph datasets and the new datasets proposed in this paper. The clustering performance on arXiv4TGC can be more apparent for evaluating different models, resulting in higher clustering confidence and more suitable for large-scale temporal graph clustering. The arXiv4TGC datasets are publicly available at: https://github.com/MGitHubL/arXiv4TGC.

Meng Liu, Ke Liang, Yawei Zhao et al.

Temporal graph learning aims to generate high-quality representations for graph-based tasks with dynamic information, which has recently garnered increasing attention. In contrast to static graphs, temporal graphs are typically organized as node interaction sequences over continuous time rather than an adjacency matrix. Most temporal graph learning methods model current interactions by incorporating historical neighborhood. However, such methods only consider first-order temporal information while disregarding crucial high-order structural information, resulting in suboptimal performance. To address this issue, we propose a self-supervised method called S2T for temporal graph learning, which extracts both temporal and structural information to learn more informative node representations. Notably, the initial node representations combine first-order temporal and high-order structural information differently to calculate two conditional intensities. An alignment loss is then introduced to optimize the node representations, narrowing the gap between the two intensities and making them more informative. Concretely, in addition to modeling temporal information using historical neighbor sequences, we further consider structural knowledge at both local and global levels. At the local level, we generate structural intensity by aggregating features from high-order neighbor sequences. At the global level, a global representation is generated based on all nodes to adjust the structural intensity according to the active statuses on different nodes. Extensive experiments demonstrate that the proposed model S2T achieves at most 10.13% performance improvement compared with the state-of-the-art competitors on several datasets.

Lingyuan Meng, Ke Liang, Bin Xiao et al.

Few-shot relation reasoning on knowledge graphs (FS-KGR) aims to infer long-tail data-poor relations, which has drawn increasing attention these years due to its practicalities. The pre-training of previous methods needs to manually construct the meta-relation set, leading to numerous labor costs. Self-supervised learning (SSL) is treated as a solution to tackle the issue, but still at an early stage for FS-KGR task. Moreover, most of the existing methods ignore leveraging the beneficial information from aliasing relations (AR), i.e., data-rich relations with similar contextual semantics to the target data-poor relation. Therefore, we proposed a novel Self-Supervised Learning model by leveraging Aliasing Relations to assist FS-KGR, termed SARF. Concretely, four main components are designed in our model, i.e., SSL reasoning module, AR-assisted mechanism, fusion module, and scoring function. We first generate the representation of the co-occurrence patterns in a generative manner. Meanwhile, the representations of aliasing relations are learned to enhance reasoning in the AR-assist mechanism. Besides, multiple strategies, i.e., simple summation and learnable fusion, are offered for representation fusion. Finally, the generated representation is used for scoring. Extensive experiments on three few-shot benchmarks demonstrate that SARF achieves state-of-the-art performance compared with other methods in most cases.

Meng Liu, Youzhi Luo, Limei Wang et al.

Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a turnkey library that provides a unified testbed for higher level, research-oriented graph deep learning tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code is available at https://github.com/divelab/DIG.

Meng Liu, David F. Gleich

Graph based semi-supervised learning is the problem of learning a labeling function for the graph nodes given a few example nodes, often called seeds, usually under the assumption that the graph's edges indicate similarity of labels. This is closely related to the local graph clustering or community detection problem of finding a cluster or community of nodes around a given seed. For this problem, we propose a novel generalization of random walk, diffusion, or smooth function methods in the literature to a convex p-norm cut function. The need for our p-norm methods is that, in our study of existing methods, we find those principled methods based on eigenvector, spectral, random walk, or linear system often have difficulty capturing the correct boundary of a target label or target cluster. In contrast, 1-norm or maxflow-mincut based methods capture the boundary, but cannot grow from small seed set; hybrid procedures that use both have many hard to set parameters. In this paper, we propose a generalization of the objective function behind these methods involving p-norms. To solve the p-norm cut problem we give a strongly local algorithm -- one whose runtime depends on the size of the output rather than the size of the graph. Our method can be thought as a nonlinear generalization of the Anderson-Chung-Lang push procedure to approximate a personalized PageRank vector efficiently. Our procedure is general and can solve other types of nonlinear objective functions, such as p-norm variants of Huber losses. We provide a theoretical analysis of finding planted target clusters with our method and show that the p-norm cut functions improve on the standard Cheeger inequalities for random walk and spectral methods. Finally, we demonstrate the speed and accuracy of our new method in synthetic and real world datasets. Our code is available at http://github.com/MengLiuPurdue/SLQ.

Montgomery Bohde, Meng Liu, Alexandra Saxton et al.

Neural algorithmic reasoning is an emerging research direction that endows neural networks with the ability to mimic algorithmic executions step-by-step. A common paradigm in existing designs involves the use of historical embeddings in predicting the results of future execution steps. Our observation in this work is that such historical dependence intrinsically contradicts the Markov nature of algorithmic reasoning tasks. Based on this motivation, we present our ForgetNet, which does not use historical embeddings and thus is consistent with the Markov nature of the tasks. To address challenges in training ForgetNet at early stages, we further introduce G-ForgetNet, which uses a gating mechanism to allow for the selective integration of historical embeddings. Such an enhanced capability provides valuable computational pathways during the model's early training phase. Our extensive experiments, based on the CLRS-30 algorithmic reasoning benchmark, demonstrate that both ForgetNet and G-ForgetNet achieve better generalization capability than existing methods. Furthermore, we investigate the behavior of the gating mechanism, highlighting its degree of alignment with our intuitions and its effectiveness for robust performance.

Kun Ouyang, Liqiang Jing, Xuemeng Song et al.

Sarcasm Explanation in Dialogue (SED) is a new yet challenging task, which aims to generate a natural language explanation for the given sarcastic dialogue that involves multiple modalities (\ie utterance, video, and audio). Although existing studies have achieved great success based on the generative pretrained language model BART, they overlook exploiting the sentiments residing in the utterance, video and audio, which play important roles in reflecting sarcasm that essentially involves subtle sentiment contrasts. Nevertheless, it is non-trivial to incorporate sentiments for boosting SED performance, due to three main challenges: 1) diverse effects of utterance tokens on sentiments; 2) gap between video-audio sentiment signals and the embedding space of BART; and 3) various relations among utterances, utterance sentiments, and video-audio sentiments. To tackle these challenges, we propose a novel sEntiment-enhanceD Graph-based multimodal sarcasm Explanation framework, named EDGE. In particular, we first propose a lexicon-guided utterance sentiment inference module, where a heuristic utterance sentiment refinement strategy is devised. We then develop a module named Joint Cross Attention-based Sentiment Inference (JCA-SI) by extending the multimodal sentiment analysis model JCA to derive the joint sentiment label for each video-audio clip. Thereafter, we devise a context-sentiment graph to comprehensively model the semantic relations among the utterances, utterance sentiments, and video-audio sentiments, to facilitate sarcasm explanation generation. Extensive experiments on the publicly released dataset WITS verify the superiority of our model over cutting-edge methods.

Meng Liu, Yong Liu

Network representation learning aims to generate an embedding for each node in a network, which facilitates downstream machine learning tasks such as node classification and link prediction. Current work mainly focuses on transductive network representation learning, i.e. generating fixed node embeddings, which is not suitable for real-world applications. Therefore, we propose a new inductive network representation learning method called MNCI by mining neighborhood and community influences in temporal networks. We propose an aggregator function that integrates neighborhood influence with community influence to generate node embeddings at any time. We conduct extensive experiments on several real-world datasets and compare MNCI with several state-of-the-art baseline methods on various tasks, including node classification and network visualization. The experimental results show that MNCI achieves better performance than baselines.