What do different contrastive learning (CL) losses actually optimize for? Although multiple CL methods have demonstrated remarkable representation learning capabilities, the differences in their inner workings remain largely opaque. In this work, we analyse several CL families and prove that, under certain conditions, they admit the same minimisers when optimizing either their batch-level objectives or their expectations asymptotically. In both cases, an intimate connection with the hyperspherical energy minimisation (HEM) problem resurfaces. Drawing inspiration from this, we introduce a novel CL objective, coined Decoupled Hyperspherical Energy Loss (DHEL). DHEL simplifies the problem by decoupling the target hyperspherical energy from the alignment of positive examples while preserving the same theoretical guarantees. Going one step further, we show the same results hold for another relevant CL family, namely kernel contrastive learning (KCL), with the additional advantage of the expected loss being independent of batch size, thus identifying the minimisers in the non-asymptotic regime. Empirical results demonstrate improved downstream performance and robustness across combinations of different batch sizes and hyperparameters and reduced dimensionality collapse, on several computer vision datasets.

This paper pertains to an emerging machine learning paradigm: learning higher- order functions, i.e. functions whose inputs are functions themselves, particularly when these inputs are Neural Networks (NNs). With the growing interest in architectures that process NNs, a recurring design principle has permeated the field: adhering to the permutation symmetries arising from the connectionist structure of NNs. However, are these the sole symmetries present in NN parameterizations? Zooming into most practical activation functions (e.g. sine, ReLU, tanh) answers this question negatively and gives rise to intriguing new symmetries, which we collectively refer to as scaling symmetries, that is, non-zero scalar multiplications and divisions of weights and biases. In this work, we propose Scale Equivariant Graph MetaNetworks - ScaleGMNs, a framework that adapts the Graph Metanetwork (message-passing) paradigm by incorporating scaling symmetries and thus rendering neuron and edge representations equivariant to valid scalings. We introduce novel building blocks, of independent technical interest, that allow for equivariance or invariance with respect to individual scalar multipliers or their product and use them in all components of ScaleGMN. Furthermore, we prove that, under certain expressivity conditions, ScaleGMN can simulate the forward and backward pass of any input feedforward neural network. Experimental results demonstrate that our method advances the state-of-the-art performance for several datasets and activation functions, highlighting the power of scaling symmetries as an inductive bias for NN processing. The source code is publicly available at https://github.com/jkalogero/scalegmn.

While Graph Neural Networks (GNNs) have achieved remarkable results in a variety of applications, recent studies exposed important shortcomings in their ability to capture the structure of the underlying graph. It has been shown that the expressive power of standard GNNs is bounded by the Weisfeiler-Leman (WL) graph isomorphism test, from which they inherit proven limitations such as the inability to detect and count graph substructures. On the other hand, there is significant empirical evidence, e.g. in network science and bioinformatics, that substructures are often intimately related to downstream tasks. To this end, we propose "Graph Substructure Networks" (GSN), a topologically-aware message passing scheme based on substructure encoding. We theoretically analyse the expressive power of our architecture, showing that it is strictly more expressive than the WL test, and provide sufficient conditions for universality. Importantly, we do not attempt to adhere to the WL hierarchy; this allows us to retain multiple attractive properties of standard GNNs such as locality and linear network complexity, while being able to disambiguate even hard instances of graph isomorphism. We perform an extensive experimental evaluation on graph classification and regression tasks and obtain state-of-the-art results in diverse real-world settings including molecular graphs and social networks.

Deep convolutional neural networks (DCNNs) are currently the method of choice both for generative, as well as for discriminative learning in computer vision and machine learning. The success of DCNNs can be attributed to the careful selection of their building blocks (e.g., residual blocks, rectifiers, sophisticated normalization schemes, to mention but a few). In this paper, we propose Π-Nets, a new class of function approximators based on polynomial expansions. Π-Nets are polynomial neural networks, i.e., the output is a high-order polynomial of the input. The unknown parameters, which are naturally represented by high-order tensors, are estimated through a collective tensor factorization with factors sharing. We introduce three tensor decompositions that significantly reduce the number of parameters and show how they can be efficiently implemented by hierarchical neural networks. We empirically demonstrate that Π-Nets are very expressive and they even produce good results without the use of non-linear activation functions in a large battery of tasks and signals, i.e., images, graphs, and audio. When used in conjunction with activation functions, Π-Nets produce state-of-the-art results in three challenging tasks, i.e., image generation, face verification and 3D mesh representation learning. The source code is available at https://github.com/grigorisg9gr/polynomial_nets.

Can we use machine learning to compress graph data? The absence of ordering in graphs poses a significant challenge to conventional compression algorithms, limiting their attainable gains as well as their ability to discover relevant patterns. On the other hand, most graph compression approaches rely on domain-dependent handcrafted representations and cannot adapt to different underlying graph distributions. This work aims to establish the necessary principles a lossless graph compression method should follow to approach the entropy storage lower bound. Instead of making rigid assumptions about the graph distribution, we formulate the compressor as a probabilistic model that can be learned from data and generalise to unseen instances. Our “Partition and Code” framework entails three steps: first, a partitioning algorithm decomposes the graph into subgraphs, then these are mapped to the elements of a small dictionary on which we learn a probability distribution, and finally, an entropy encoder translates the representation into bits. All the components (partitioning, dictionary and distribution) are parametric and can be trained with gradient descent. We theoretically compare the compression quality of several graph encodings and prove, under mild conditions, that PnC achieves compression gains that grow either linearly or quadratically with the number of vertices. Empirically, PnC yields significant compression improvements on diverse real-world networks.

Deep Convolutional Neural Networks (DCNNs) is currently the method of choice both for generative, as well as for discriminative learning in computer vision and machine learning. The success of DCNNs can be attributed to the careful selection of their building blocks (e.g., residual blocks, rectifiers, sophisticated normalization schemes, to mention but a few). In this paper, we propose Π-Nets, a new class of DCNNs. Π-Nets are polynomial neural networks, i.e., the output is a high-order polynomial of the input. Π-Nets can be implemented using special kind of skip connections and their parameters can be represented via high-order tensors. We empirically demonstrate that Π-Nets have better representation power than standard DCNNs and they even produce good results without the use of non-linear activation functions in a large battery of tasks and signals, i.e., images, graphs, and audio. When used in conjunction with activation functions, Π-Nets produce state-of-the-art results in challenging tasks, such as image generation. Lastly, our framework elucidates why recent generative models, such as StyleGAN, improve upon their predecessors, e.g., ProGAN.

Face recognition is a widely accepted biometric verification tool, as the face contains a lot of information about the identity of a person. In this study, a 2-step neural-based pipeline is presented for matching 3D facial shape to multiple DNA-related properties (sex, age, BMI and genomic background). The first step consists of a triplet loss-based metric learner that compresses facial shape into a lower dimensional embedding while preserving information about the property of interest. Most studies in the field of metric learning have only focused on 2D Euclidean data. In this work, geometric deep learning is employed to learn directly from 3D facial meshes. To this end, spiral convolutions are used along with a novel mesh-sampling scheme that retains uniformly sampled 3D points at different levels of resolution. The second step is a multi-biometric fusion by a fully connected neural network. The network takes an ensemble of embeddings and property labels as input and returns genuine and imposter scores. Since embeddings are accepted as an input, there is no need to train classifiers for the different properties and available data can be used more efficiently. Results obtained by a to-fold cross-validation for biometric verification show that combining multiple properties leads to stronger biometric systems. Furthermore, the proposed neural-based pipeline outperforms a linear baseline, which consists of principal component analysis, followed by classification with linear support vector machines and a Naïve Bayes-based score-fuser.

Detection of anomalous trajectories is an important problem with potential applications to various domains, such as video surveillance, risk assessment, vessel monitoring and high-energy physics. Modeling the distribution of trajectories with statistical approaches has been a challenging task due to the fact that such time series are usually non stationary and highly dimensional. However, modern machine learning techniques provide robust approaches for data-driven modeling and critical information extraction. In this paper, we propose a Sequence to Sequence architecture for real-time detection of anomalies in human trajectories, in the context of risk-based security. Our detection scheme is tested on a synthetic dataset of diverse and realistic trajectories generated by the ISL iCrowd simulator. The experimental results indicate that our scheme accurately detects motion patterns that deviate from normal behaviors and is promising for future real-world applications.

Generative models for 3D geometric data arise in many important applications in 3D computer vision and graphics. In this paper, we focus on 3D deformable shapes that share a common topological structure, such as human faces and bodies. Morphable Models and their variants, despite their linear formulation, have been widely used for shape representation, while most of the recently proposed nonlinear approaches resort to intermediate representations, such as 3D voxel grids or 2D views. In this work, we introduce a novel graph convolutional operator, acting directly on the 3D mesh, that explicitly models the inductive bias of the fixed underlying graph. This is achieved by enforcing consistent local orderings of the vertices of the graph, through the spiral operator, thus breaking the permutation invariance property that is adopted by all the prior work on Graph Neural Networks. Our operator comes by construction with desirable properties (anisotropic, topology-aware, lightweight, easy-to-optimise), and by using it as a building block for traditional deep generative architectures, we demonstrate state-of-the-art results on a variety of 3D shape datasets compared to the linear Morphable Model and other graph convolutional operators.

Despite the availability of a huge amount of video data accompanied by descriptive texts, it is not always easy to exploit the information contained in natural language in order to automatically recognize video concepts. Towards this goal, in this paper we use textual cues as means of supervision, introducing two weakly supervised techniques that extend the Multiple Instance Learning (MIL) framework: the Fuzzy Sets Multiple Instance Learning (FSMIL) and the Probabilistic Labels Multiple Instance Learning (PLMIL). The former encodes the spatio-temporal imprecision of the linguistic descriptions with Fuzzy Sets, while the latter models different interpretations of each description's semantics with Probabilistic Labels, both formulated through a convex optimization algorithm. In addition, we provide a novel technique to extract weak labels in the presence of complex semantics, that consists of semantic similarity computations. We evaluate our methods on two distinct problems, namely face and action recognition, in the challenging and realistic setting of movies accompanied by their screenplays, contained in the COGNIMUSE database. We show that, on both tasks, our method considerably outperforms a state-of-the-art weakly supervised approach, as well as other baselines.