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Representation learning is the first step in automating tasks such as research paper recommendation, classification, and retrieval. Due to the accelerating rate of research publication, together with the recognised benefits of interdisciplinary research, systems that facilitate researchers in discovering and understanding relevant works from beyond their immediate school of knowledge are vital. This work explores different methods of research paper representation (or document embedding), to identify those methods that are capable of preserving the interdisciplinary implications of research papers in their embeddings. In addition to evaluating state of the art methods of document embedding in a interdisciplinary citation prediction task, we propose a novel Graph Neural Network architecture designed to preserve the key interdisciplinary implications of research articles in citation network node embeddings. Our proposed method outperforms other GNN-based methods in interdisciplinary citation prediction, without compromising overall citation prediction performance.

Deep Graph Networks (DGNs) currently dominate the research landscape of learning from graphs, due to their efficiency and ability to implement an adaptive message-passing scheme between the nodes. However, DGNs are typically limited in their ability to propagate and preserve long-term dependencies between nodes, i.e., they suffer from the over-squashing phenomena. This reduces their effectiveness, since predictive problems may require to capture interactions at different, and possibly large, radii in order to be effectively solved. In this work, we present Anti-Symmetric Deep Graph Networks (A-DGNs), a framework for stable and non-dissipative DGN design, conceived through the lens of ordinary differential equations. We give theoretical proof that our method is stable and non-dissipative, leading to two key results: long-range information between nodes is preserved, and no gradient vanishing or explosion occurs in training. We empirically validate the proposed approach on several graph benchmarks, showing that A-DGN yields to improved performance and enables to learn effectively even when dozens of layers are used.

Simplicity bias is the concerning tendency of deep networks to over-depend on simple, weakly predictive features, to the exclusion of stronger, more complex features. This causes biased, incorrect model predictions in many real-world applications, exacerbated by incomplete training data containing spurious feature-label correlations. We propose a direct, interventional method for addressing simplicity bias in DNNs, which we call the feature sieve. We aim to automatically identify and suppress easily-computable spurious features in lower layers of the network, thereby allowing the higher network levels to extract and utilize richer, more meaningful representations. We provide concrete evidence of this differential suppression & enhancement of relevant features on both controlled datasets and real-world images, and report substantial gains on many real-world debiasing benchmarks (11.4% relative gain on Imagenet-A; 3.2% on BAR, etc). Crucially, we outperform many baselines that incorporate knowledge about known spurious or biased attributes, despite our method not using any such information. We believe that our feature sieve work opens up exciting new research directions in automated adversarial feature extraction & representation learning for deep networks.

Deep Neural Networks (DNNs) are vulnerable to adversarial attacks. Existing methods are devoted to developing various robust training strategies or regularizations to update the weights of the neural network. But beyond the weights, the overall structure and information flow in the network are explicitly determined by the neural architecture, which remains unexplored. This paper thus aims to improve the adversarial robustness of the network from the architecture perspective. We explore the relationship among adversarial robustness, Lipschitz constant, and architecture parameters and show that an appropriate constraint on architecture parameters could reduce the Lipschitz constant to further improve the robustness. The importance of architecture parameters could vary from operation to operation or connection to connection. We approximate the Lipschitz constant of the entire network through a univariate log-normal distribution, whose mean and variance are related to architecture parameters. The confidence can be fulfilled through formulating a constraint on the distribution parameters based on the cumulative function. Compared with adversarially trained neural architectures searched by various NAS algorithms as well as efficient human-designed models, our algorithm empirically achieves the best performance among all the models under various attacks on different datasets.

Automatic material discovery with desired properties is a fundamental challenge for material sciences. Considerable attention has recently been devoted to generating stable crystal structures. While existing work has shown impressive success on supervised tasks such as property prediction, the progress on unsupervised tasks such as material generation is still hampered by the limited extent to which the equivalent geometric representations of the same crystal are considered. To address this challenge, we propose EMPNN a periodic equivariant message-passing neural network that learns crystal lattice deformation in an unsupervised fashion. Our model equivalently acts on lattice according to the deformation action that must be performed, making it suitable for crystal generation, relaxation and optimisation. We present experimental evaluations that demonstrate the effectiveness of our approach.

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.

Siamese networks are one of the most trending methods to achieve self-supervised visual representation learning (SSL). Since hand labeling is costly, SSL can play a crucial part by allowing deep learning to train on large unlabeled datasets. Meanwhile, Neural Architecture Search (NAS) is becoming increasingly important as a technique to discover novel deep learning architectures. However, early NAS methods based on reinforcement learning or evolutionary algorithms suffered from ludicrous computational and memory costs. In contrast, differentiable NAS, a gradient-based approach, has the advantage of being much more efficient and has thus retained most of the attention in the past few years. In this article, we present NASiam, a novel approach that uses for the first time differentiable NAS to improve the multilayer perceptron projector and predictor (encoder/predictor pair) architectures inside siamese-networks-based contrastive learning frameworks (e.g., SimCLR, SimSiam, and MoCo) while preserving the simplicity of previous baselines. We crafted a search space designed explicitly for multilayer perceptrons, inside which we explored several alternatives to the standard ReLU activation function. We show that these new architectures allow ResNet backbone convolutional models to learn strong representations efficiently. NASiam reaches competitive performance in both small-scale (i.e., CIFAR-10/CIFAR-100) and large-scale (i.e., ImageNet) image classification datasets while costing only a few GPU hours. We discuss the composition of the NAS-discovered architectures and emit hypotheses on why they manage to prevent collapsing behavior. Our code is available at //github.com/aheuillet/NASiam.

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.

The time and effort involved in hand-designing deep neural networks is immense. This has prompted the development of Neural Architecture Search (NAS) techniques to automate this design. However, NAS algorithms tend to be slow and expensive; they need to train vast numbers of candidate networks to inform the search process. This could be alleviated if we could partially predict a network's trained accuracy from its initial state. In this work, we examine the overlap of activations between datapoints in untrained networks and motivate how this can give a measure which is usefully indicative of a network's trained performance. We incorporate this measure into a simple algorithm that allows us to search for powerful networks without any training in a matter of seconds on a single GPU, and verify its effectiveness on NAS-Bench-101, NAS-Bench-201, NATS-Bench, and Network Design Spaces. Our approach can be readily combined with more expensive search methods; we examine a simple adaptation of regularised evolutionary search. Code for reproducing our experiments is available at //github.com/BayesWatch/nas-without-training.

Graph Neural Networks (GNNs) for representation learning of graphs broadly follow a neighborhood aggregation framework, where the representation vector of a node is computed by recursively aggregating and transforming feature vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs in capturing different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.