We introduce the group-equivariant autoencoder (GE-autoencoder) -- a deep neural network (DNN) method that locates phase boundaries by determining which symmetries of the Hamiltonian have spontaneously broken at each temperature. We use group theory to deduce which symmetries of the system remain intact in all phases, and then use this information to constrain the parameters of the GE-autoencoder such that the encoder learns an order parameter invariant to these ``never-broken'' symmetries. This procedure produces a dramatic reduction in the number of free parameters such that the GE-autoencoder size is independent of the system size. We include symmetry regularization terms in the loss function of the GE-autoencoder so that the learned order parameter is also equivariant to the remaining symmetries of the system. By examining the group representation by which the learned order parameter transforms, we are then able to extract information about the associated spontaneous symmetry breaking. We test the GE-autoencoder on the 2D classical ferromagnetic and antiferromagnetic Ising models, finding that the GE-autoencoder (1) accurately determines which symmetries have spontaneously broken at each temperature; (2) estimates the critical temperature in the thermodynamic limit with greater accuracy, robustness, and time-efficiency than a symmetry-agnostic baseline autoencoder; and (3) detects the presence of an external symmetry-breaking magnetic field with greater sensitivity than the baseline method. Finally, we describe various key implementation details, including a new method for extracting the critical temperature estimate from trained autoencoders and calculations of the DNN initialization and learning rate settings required for fair model comparisons.
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Symmetry is a fundamental tool in the exploration of a broad range of complex systems. In machine learning symmetry has been explored in both models and data. In this paper we seek to connect the symmetries arising from the architecture of a family of models with the symmetries of that family's internal representation of data. We do this by calculating a set of fundamental symmetry groups, which we call the intertwiner groups of the model. We connect intertwiner groups to a model's internal representations of data through a range of experiments that probe similarities between hidden states across models with the same architecture. Our work suggests that the symmetries of a network are propagated into the symmetries in that network's representation of data, providing us with a better understanding of how architecture affects the learning and prediction process. Finally, we speculate that for ReLU networks, the intertwiner groups may provide a justification for the common practice of concentrating model interpretability exploration on the activation basis in hidden layers rather than arbitrary linear combinations thereof.
Distributed sparse block codes (SBCs) exhibit compact representations for encoding and manipulating symbolic data structures using fixed-with vectors. One major challenge however is to disentangle, or factorize, such data structures into their constituent elements without having to search through all possible combinations. This factorization becomes more challenging when queried by noisy SBCs wherein symbol representations are relaxed due to perceptual uncertainty and approximations made when modern neural networks are used to generate the query vectors. To address these challenges, we first propose a fast and highly accurate method for factorizing a more flexible and hence generalized form of SBCs, dubbed GSBCs. Our iterative factorizer introduces a threshold-based nonlinear activation, a conditional random sampling, and an $\ell_\infty$-based similarity metric. Its random sampling mechanism in combination with the search in superposition allows to analytically determine the expected number of decoding iterations, which matches the empirical observations up to the GSBC's bundling capacity. Secondly, the proposed factorizer maintains its high accuracy when queried by noisy product vectors generated using deep convolutional neural networks (CNNs). This facilitates its application in replacing the large fully connected layer (FCL) in CNNs, whereby C trainable class vectors, or attribute combinations, can be implicitly represented by our factorizer having F-factor codebooks, each with $\sqrt[\leftroot{-2}\uproot{2}F]{C}$ fixed codevectors. We provide a methodology to flexibly integrate our factorizer in the classification layer of CNNs with a novel loss function. We demonstrate the feasibility of our method on four deep CNN architectures over CIFAR-100, ImageNet-1K, and RAVEN datasets. In all use cases, the number of parameters and operations are significantly reduced compared to the FCL.
Empirical studies of the loss landscape of deep networks have revealed that many local minima are connected through low-loss valleys. Yet, little is known about the theoretical origin of such valleys. We present a general framework for finding continuous symmetries in the parameter space, which carve out low-loss valleys. Our framework uses equivariances of the activation functions and can be applied to different layer architectures. To generalize this framework to nonlinear neural networks, we introduce a novel set of nonlinear, data-dependent symmetries. These symmetries can transform a trained model such that it performs similarly on new samples, which allows ensemble building that improves robustness under certain adversarial attacks. We then show that conserved quantities associated with linear symmetries can be used to define coordinates along low-loss valleys. The conserved quantities help reveal that using common initialization methods, gradient flow only explores a small part of the global minimum. By relating conserved quantities to convergence rate and sharpness of the minimum, we provide insights on how initialization impacts convergence and generalizability.
Embodied agents operate in a structured world, often solving tasks with spatial, temporal, and permutation symmetries. Most algorithms for planning and model-based reinforcement learning (MBRL) do not take this rich geometric structure into account, leading to sample inefficiency and poor generalization. We introduce the Equivariant Diffuser for Generating Interactions (EDGI), an algorithm for MBRL and planning that is equivariant with respect to the product of the spatial symmetry group $\mathrm{SE(3)}$, the discrete-time translation group $\mathbb{Z}$, and the object permutation group $\mathrm{S}_n$. EDGI follows the Diffuser framework (Janner et al. 2022) in treating both learning a world model and planning in it as a conditional generative modeling problem, training a diffusion model on an offline trajectory dataset. We introduce a new $\mathrm{SE(3)} \times \mathbb{Z} \times \mathrm{S}_n$-equivariant diffusion model that supports multiple representations. We integrate this model in a planning loop, where conditioning and classifier-based guidance allow us to softly break the symmetry for specific tasks as needed. On navigation and object manipulation tasks, EDGI improves sample efficiency and generalization.
The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.
Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias and developed geometrically equivariant Graph Neural Networks (GNNs) to better characterize the geometry and topology of geometric graphs. Despite fruitful achievements, it still lacks a survey to depict how equivariant GNNs are progressed, which in turn hinders the further development of equivariant GNNs. To this end, based on the necessary but concise mathematical preliminaries, we analyze and classify existing methods into three groups regarding how the message passing and aggregation in GNNs are represented. We also summarize the benchmarks as well as the related datasets to facilitate later researches for methodology development and experimental evaluation. The prospect for future potential directions is also provided.
Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecule property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across 2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.
There has been appreciable progress in unsupervised network representation learning (UNRL) approaches over graphs recently with flexible random-walk approaches, new optimization objectives and deep architectures. However, there is no common ground for systematic comparison of embeddings to understand their behavior for different graphs and tasks. In this paper we theoretically group different approaches under a unifying framework and empirically investigate the effectiveness of different network representation methods. In particular, we argue that most of the UNRL approaches either explicitly or implicit model and exploit context information of a node. Consequently, we propose a framework that casts a variety of approaches -- random walk based, matrix factorization and deep learning based -- into a unified context-based optimization function. We systematically group the methods based on their similarities and differences. We study the differences among these methods in detail which we later use to explain their performance differences (on downstream tasks). We conduct a large-scale empirical study considering 9 popular and recent UNRL techniques and 11 real-world datasets with varying structural properties and two common tasks -- node classification and link prediction. We find that there is no single method that is a clear winner and that the choice of a suitable method is dictated by certain properties of the embedding methods, task and structural properties of the underlying graph. In addition we also report the common pitfalls in evaluation of UNRL methods and come up with suggestions for experimental design and interpretation of results.
In this paper, we present an accurate and scalable approach to the face clustering task. We aim at grouping a set of faces by their potential identities. We formulate this task as a link prediction problem: a link exists between two faces if they are of the same identity. The key idea is that we find the local context in the feature space around an instance (face) contains rich information about the linkage relationship between this instance and its neighbors. By constructing sub-graphs around each instance as input data, which depict the local context, we utilize the graph convolution network (GCN) to perform reasoning and infer the likelihood of linkage between pairs in the sub-graphs. Experiments show that our method is more robust to the complex distribution of faces than conventional methods, yielding favorably comparable results to state-of-the-art methods on standard face clustering benchmarks, and is scalable to large datasets. Furthermore, we show that the proposed method does not need the number of clusters as prior, is aware of noises and outliers, and can be extended to a multi-view version for more accurate clustering accuracy.
Deep Convolutional Neural Networks (CNNs) are a special type of Neural Networks, which have shown state-of-the-art results on various competitive benchmarks. The powerful learning ability of deep CNN is largely achieved with the use of multiple non-linear feature extraction stages that can automatically learn hierarchical representation from the data. Availability of a large amount of data and improvements in the hardware processing units have accelerated the research in CNNs and recently very interesting deep CNN architectures are reported. The recent race in deep CNN architectures for achieving high performance on the challenging benchmarks has shown that the innovative architectural ideas, as well as parameter optimization, can improve the CNN performance on various vision-related tasks. In this regard, different ideas in the CNN design have been explored such as use of different activation and loss functions, parameter optimization, regularization, and restructuring of processing units. However, the major improvement in representational capacity is achieved by the restructuring of the processing units. Especially, the idea of using a block as a structural unit instead of a layer is gaining substantial appreciation. This survey thus focuses on the intrinsic taxonomy present in the recently reported CNN architectures and consequently, classifies the recent innovations in CNN architectures into seven different categories. These seven categories are based on spatial exploitation, depth, multi-path, width, feature map exploitation, channel boosting and attention. Additionally, it covers the elementary understanding of the CNN components and sheds light on the current challenges and applications of CNNs.
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