Dynamical systems are found in innumerable forms across the physical and biological sciences, yet all these systems fall naturally into universal equivalence classes: conservative or dissipative, stable or unstable, compressible or incompressible. Predicting these classes from data remains an essential open challenge in computational physics at which existing time-series classification methods struggle. Here, we propose, \texttt{phase2vec}, an embedding method that learns high-quality, physically-meaningful representations of 2D dynamical systems without supervision. Our embeddings are produced by a convolutional backbone that extracts geometric features from flow data and minimizes a physically-informed vector field reconstruction loss. In an auxiliary training period, embeddings are optimized so that they robustly encode the equations of unseen data over and above the performance of a per-equation fitting method. The trained architecture can not only predict the equations of unseen data, but also, crucially, learns embeddings that respect the underlying semantics of the embedded physical systems. We validate the quality of learned embeddings investigating the extent to which physical categories of input data can be decoded from embeddings compared to standard blackbox classifiers and state-of-the-art time series classification techniques. We find that our embeddings encode important physical properties of the underlying data, including the stability of fixed points, conservation of energy, and the incompressibility of flows, with greater fidelity than competing methods. We finally apply our embeddings to the analysis of meteorological data, showing we can detect climatically meaningful features. Collectively, our results demonstrate the viability of embedding approaches for the discovery of dynamical features in physical systems.
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The rapid advances in Vision Transformer (ViT) refresh the state-of-the-art performances in various vision tasks, overshadowing the conventional CNN-based models. This ignites a few recent striking-back research in the CNN world showing that pure CNN models can achieve as good performance as ViT models when carefully tuned. While encouraging, designing such high-performance CNN models is challenging, requiring non-trivial prior knowledge of network design. To this end, a novel framework termed Mathematical Architecture Design for Deep CNN (DeepMAD) is proposed to design high-performance CNN models in a principled way. In DeepMAD, a CNN network is modeled as an information processing system whose expressiveness and effectiveness can be analytically formulated by their structural parameters. Then a constrained mathematical programming (MP) problem is proposed to optimize these structural parameters. The MP problem can be easily solved by off-the-shelf MP solvers on CPUs with a small memory footprint. In addition, DeepMAD is a pure mathematical framework: no GPU or training data is required during network design. The superiority of DeepMAD is validated on multiple large-scale computer vision benchmark datasets. Notably on ImageNet-1k, only using conventional convolutional layers, DeepMAD achieves 0.7% and 1.5% higher top-1 accuracy than ConvNeXt and Swin on Tiny level, and 0.8% and 0.9% higher on Small level.
Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.
Classic algorithms and machine learning systems like neural networks are both abundant in everyday life. While classic computer science algorithms are suitable for precise execution of exactly defined tasks such as finding the shortest path in a large graph, neural networks allow learning from data to predict the most likely answer in more complex tasks such as image classification, which cannot be reduced to an exact algorithm. To get the best of both worlds, this thesis explores combining both concepts leading to more robust, better performing, more interpretable, more computationally efficient, and more data efficient architectures. The thesis formalizes the idea of algorithmic supervision, which allows a neural network to learn from or in conjunction with an algorithm. When integrating an algorithm into a neural architecture, it is important that the algorithm is differentiable such that the architecture can be trained end-to-end and gradients can be propagated back through the algorithm in a meaningful way. To make algorithms differentiable, this thesis proposes a general method for continuously relaxing algorithms by perturbing variables and approximating the expectation value in closed form, i.e., without sampling. In addition, this thesis proposes differentiable algorithms, such as differentiable sorting networks, differentiable renderers, and differentiable logic gate networks. Finally, this thesis presents alternative training strategies for learning with algorithms.
Recently, a considerable literature has grown up around the theme of Graph Convolutional Network (GCN). How to effectively leverage the rich structural information in complex graphs, such as knowledge graphs with heterogeneous types of entities and relations, is a primary open challenge in the field. Most GCN methods are either restricted to graphs with a homogeneous type of edges (e.g., citation links only), or focusing on representation learning for nodes only instead of jointly propagating and updating the embeddings of both nodes and edges for target-driven objectives. This paper addresses these limitations by proposing a novel framework, namely the Knowledge Embedding based Graph Convolutional Network (KE-GCN), which combines the power of GCNs in graph-based belief propagation and the strengths of advanced knowledge embedding (a.k.a. knowledge graph embedding) methods, and goes beyond. Our theoretical analysis shows that KE-GCN offers an elegant unification of several well-known GCN methods as specific cases, with a new perspective of graph convolution. Experimental results on benchmark datasets show the advantageous performance of KE-GCN over strong baseline methods in the tasks of knowledge graph alignment and entity classification.
Social relations are often used to improve recommendation quality when user-item interaction data is sparse in recommender systems. Most existing social recommendation models exploit pairwise relations to mine potential user preferences. However, real-life interactions among users are very complicated and user relations can be high-order. Hypergraph provides a natural way to model complex high-order relations, while its potentials for improving social recommendation are under-explored. In this paper, we fill this gap and propose a multi-channel hypergraph convolutional network to enhance social recommendation by leveraging high-order user relations. Technically, each channel in the network encodes a hypergraph that depicts a common high-order user relation pattern via hypergraph convolution. By aggregating the embeddings learned through multiple channels, we obtain comprehensive user representations to generate recommendation results. However, the aggregation operation might also obscure the inherent characteristics of different types of high-order connectivity information. To compensate for the aggregating loss, we innovatively integrate self-supervised learning into the training of the hypergraph convolutional network to regain the connectivity information with hierarchical mutual information maximization. The experimental results on multiple real-world datasets show that the proposed model outperforms the SOTA methods, and the ablation study verifies the effectiveness of the multi-channel setting and the self-supervised task. The implementation of our model is available via //github.com/Coder-Yu/RecQ.
Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect subgraphs, rendering subgraph prediction tasks challenging to tackle in many impactful applications. Further, subgraph prediction tasks present several unique challenges, because subgraphs can have non-trivial internal topology, but also carry a notion of position and external connectivity information relative to the underlying graph in which they exist. Here, we introduce SUB-GNN, a subgraph neural network to learn disentangled subgraph representations. In particular, we propose a novel subgraph routing mechanism that propagates neural messages between the subgraph's components and randomly sampled anchor patches from the underlying graph, yielding highly accurate subgraph representations. SUB-GNN specifies three channels, each designed to capture a distinct aspect of subgraph structure, and we provide empirical evidence that the channels encode their intended properties. We design a series of new synthetic and real-world subgraph datasets. Empirical results for subgraph classification on eight datasets show that SUB-GNN achieves considerable performance gains, outperforming strong baseline methods, including node-level and graph-level GNNs, by 12.4% over the strongest baseline. SUB-GNN performs exceptionally well on challenging biomedical datasets when subgraphs have complex topology and even comprise multiple disconnected components.
Knowledge graph (KG) embedding encodes the entities and relations from a KG into low-dimensional vector spaces to support various applications such as KG completion, question answering, and recommender systems. In real world, knowledge graphs (KGs) are dynamic and evolve over time with addition or deletion of triples. However, most existing models focus on embedding static KGs while neglecting dynamics. To adapt to the changes in a KG, these models need to be re-trained on the whole KG with a high time cost. In this paper, to tackle the aforementioned problem, we propose a new context-aware Dynamic Knowledge Graph Embedding (DKGE) method which supports the embedding learning in an online fashion. DKGE introduces two different representations (i.e., knowledge embedding and contextual element embedding) for each entity and each relation, in the joint modeling of entities and relations as well as their contexts, by employing two attentive graph convolutional networks, a gate strategy, and translation operations. This effectively helps limit the impacts of a KG update in certain regions, not in the entire graph, so that DKGE can rapidly acquire the updated KG embedding by a proposed online learning algorithm. Furthermore, DKGE can also learn KG embedding from scratch. Experiments on the tasks of link prediction and question answering in a dynamic environment demonstrate the effectiveness and efficiency of DKGE.
Graph convolutional networks (GCNs) have been successfully applied in node classification tasks of network mining. However, most of these models based on neighborhood aggregation are usually shallow and lack the "graph pooling" mechanism, which prevents the model from obtaining adequate global information. In order to increase the receptive field, we propose a novel deep Hierarchical Graph Convolutional Network (H-GCN) for semi-supervised node classification. H-GCN first repeatedly aggregates structurally similar nodes to hyper-nodes and then refines the coarsened graph to the original to restore the representation for each node. Instead of merely aggregating one- or two-hop neighborhood information, the proposed coarsening procedure enlarges the receptive field for each node, hence more global information can be learned. Comprehensive experiments conducted on public datasets demonstrate the effectiveness of the proposed method over the state-of-art methods. Notably, our model gains substantial improvements when only a few labeled samples are provided.
To address the sparsity and cold start problem of collaborative filtering, researchers usually make use of side information, such as social networks or item attributes, to improve recommendation performance. This paper considers the knowledge graph as the source of side information. To address the limitations of existing embedding-based and path-based methods for knowledge-graph-aware recommendation, we propose Ripple Network, an end-to-end framework that naturally incorporates the knowledge graph into recommender systems. Similar to actual ripples propagating on the surface of water, Ripple Network stimulates the propagation of user preferences over the set of knowledge entities by automatically and iteratively extending a user's potential interests along links in the knowledge graph. The multiple "ripples" activated by a user's historically clicked items are thus superposed to form the preference distribution of the user with respect to a candidate item, which could be used for predicting the final clicking probability. Through extensive experiments on real-world datasets, we demonstrate that Ripple Network achieves substantial gains in a variety of scenarios, including movie, book and news recommendation, over several state-of-the-art baselines.
This paper proposes a new model for extracting an interpretable sentence embedding by introducing self-attention. Instead of using a vector, we use a 2-D matrix to represent the embedding, with each row of the matrix attending on a different part of the sentence. We also propose a self-attention mechanism and a special regularization term for the model. As a side effect, the embedding comes with an easy way of visualizing what specific parts of the sentence are encoded into the embedding. We evaluate our model on 3 different tasks: author profiling, sentiment classification, and textual entailment. Results show that our model yields a significant performance gain compared to other sentence embedding methods in all of the 3 tasks.
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