The automated detection of hallucinations and training data contamination is pivotal to the safe deployment of Large Language Models (LLMs). These tasks are particularly challenging in settings where no access to model internals is available. Current approaches in this setup typically leverage only the probabilities of actual tokens in the text, relying on simple task-specific heuristics. Crucially, they overlook the information contained in the full sequence of next-token probability distributions. We propose to go beyond hand-crafted decision rules by learning directly from the complete observable output of LLMs — consisting not only of next-token probabilities, but also the full sequence of next-token distributions. We refer to this as the LLM Output Signature (LOS), and treat it as a reference data type for detecting hallucinations and data contamination. To that end, we introduce LOS-Net, a lightweight attention-based architecture trained on an efficient encoding of the LOS, which can provably approximate a broad class of existing techniques for both tasks. Empirically, LOS-Net achieves superior performance across diverse benchmarks and LLMs, while maintaining extremely low detection latency. Furthermore, it demonstrates promising transfer capabilities across datasets and LLMs.

Topological deep learning (TDL) is a rapidly growing field that seeks to leverage topological structure in data and facilitate learning from data supported on topological objects, ranging from molecules to 3D shapes. Most TDL architectures can be unified under the framework of higher-order message-passing (HOMP), which generalizes graph message-passing to higher-order domains. In the first part of the paper, we explore HOMP's expressive power from a topological perspective, demonstrating the framework's inability to capture fundamental topological and metric invariants such as diameter, orientability, planarity, and homology. In addition, we demonstrate HOMP's limitations in fully leveraging lifting and pooling methods on graphs. To the best of our knowledge, this is the first work to study the expressivity of TDL from a topological perspective. In the second part of the paper, we develop two new classes of architectures -- multi-cellular networks (MCN) and scalable MCN (SMCN) -- which draw inspiration from expressive GNNs. MCN can reach full expressivity, but scaling it to large data objects can be computationally expansive. Designed as a more scalable alternative, SMCN still mitigates many of HOMP's expressivity limitations. Finally, we design new benchmarks for evaluating models based on their ability to learn topological properties of complexes. We then evaluate SMCN on these benchmarks as well as on real-world graph datasets, demonstrating improvements over both HOMP baselines and expressive graph methods, highlighting the value of expressively leveraging topological information.

Graph spectra are an important class of structural features on graphs that have shown promising results in enhancing Graph Neural Networks (GNNs). Despite their widespread practical use, the theoretical understanding of the power of spectral invariants --- particularly their contribution to GNNs --- remains incomplete. In this paper, we address this fundamental question through the lens of homomorphism expressivity, providing a comprehensive and quantitative analysis of the expressive power of spectral invariants. Specifically, we prove that spectral invariant GNNs can homomorphism-count exactly a class of specific tree-like graphs which we refer to as \emph{parallel trees}. We highlight the significance of this result in various contexts, including establishing a quantitative expressiveness hierarchy across different architectural variants, offering insights into the impact of GNN depth, and understanding the subgraph counting capabilities of spectral invariant GNNs. In particular, our results significantly extend \citet{arvind2024hierarchy} and settle their open questions. Finally, we generalize our analysis to higher-order GNNs and answer an open question raised by \citet{zhang2024expressive}.

Diffusion inversion is the problem of taking an image and a text prompt that describes it and finding a noise latent that would generate the exact same image. Most current deterministic inversion techniques operate by approximately solving an implicit equation and may converge slowly or yield poor reconstructed images. We formulate the problem by finding the roots of an implicit equation and devlop a method to solve it efficiently. Our solution is based on Newton-Raphson (NR), a well-known technique in numerical analysis. We show that a vanilla application of NR is computationally infeasible while naively transforming it to a computationally tractable alternative tends to converge to out-of-distribution solutions, resulting in poor reconstruction and editing. We therefore derive an efficient guided formulation that fastly converges and provides high-quality reconstructions and editing. We showcase our method on real image editing with three popular open-sourced diffusion models: Stable Diffusion, SDXL-Turbo, and Flux with different deterministic schedulers. Our solution, **Guided Newton-Raphson Inversion**, inverts an image within 0.4 sec (on an A100 GPU) for few-step models (SDXL-Turbo and Flux.1), opening the door for interactive image editing. We further show improved results in image interpolation and generation of rare objects.

Subgraph GNNs have emerged as promising architectures that overcome the expressiveness limitations of Graph Neural Networks (GNNs) by processing bags of subgraphs. Despite their compelling empirical performance, these methods are afflicted by a high computational complexity: they process bags whose size grows linearly in the number of nodes, hindering their applicability to larger graphs. In this work, we propose an effective and easy-to-implement approach to dramatically alleviate the computational cost of Subgraph GNNs and unleash broader applications thereof. Our method, dubbed HyMN, leverages walk-based centrality measures to sample a small number of relevant subgraphs and drastically reduce the bag size. By drawing a connection to perturbation analysis, we highlight the strength of the proposed centrality-based subgraph sampling, and further prove that these walk-based centralities can be additionally used as Structural Encodings for improved discriminative power. A comprehensive set of experimental results demonstrates that HyMN provides an effective synthesis of expressiveness, efficiency, and downstream performance, unlocking the application of Subgraph GNNs to dramatically larger graphs. Not only does our method outperform more sophisticated subgraph sampling approaches, it is also competitive, and sometimes better, than other state-of-the-art approaches for a fraction of their runtime.

Detecting hallucinations in Large Language Model-generated text is crucial for their safe deployment. While probing classifiers show promise, they operate on isolated layer–token pairs and are LLM-specific, limiting their effectiveness and hindering cross-LLM applications. In this paper, we introduce a novel approach to address these shortcomings. We build on the natural sequential structure of activation data in both axes (layers $\times$ tokens) and advocate treating full activation tensors akin to images. We design ACT-ViT, a Vision Transformer-inspired model that can be effectively and efficiently applied to activation tensors and supports training on data from multiple LLMs simultaneously. Through comprehensive experiments encompassing diverse LLMs and datasets, we demonstrate that ACT-ViT consistently outperforms traditional probing techniques while remaining extremely efficient for deployment. In particular, we show that our architecture benefits substantially from multi-LLM training, achieves strong zero-shot performance on unseen datasets, and can be transferred effectively to new LLMs through fine-tuning.

Gradients of neural networks encode valuable information for optimization, editing, and analysis of models. Therefore, practitioners often treat gradients as inputs to task-specific algorithms, e.g., using gradient statistics for pruning or optimization. Recent works explore *learning* algorithms that operate directly on gradients but use architectures that are not specifically designed for gradient processing, hindering their applicability. In this paper, we present a principled approach for designing architectures that process gradients. Our approach is guided by three principles: (1) equivariant design that preserves neuron permutation symmetries, (2) processing sets of gradients across multiple data points to capture curvature information, and (3) efficient gradient representation through rank-1 decomposition. Based on these principles, we introduce GradMetaNet, a novel architecture for learning on gradients, constructed from simple equivariant blocks. We prove universality results for GradMetaNet, and show that previous approaches cannot approximate natural gradient-based functions that GradMetaNet can. We then demonstrate GradMetaNet's effectiveness on a diverse set of gradient-based tasks for *MLPs* and *transformers*, such as learned optimization, INR editing, and loss landscape curvature estimation.

Abstract Detecting distinctive regions in point clouds is a fundamental task in shape analysis, critical for applications such as fine-grained classification, shape retrieval, and shape matching. Recent unsupervised deep learning approaches have shown promise, moving beyond hand-crafted features and labeled data. However, their results as well as their specific distinctive point selection mechanisms leave room for improvement. This work aims to enhance these approaches and extend them to more general learning scenarios. We propose two key algorithmic improvements: first, an attention-based mechanism for selecting distinctive points, and second, a novel semantic consistency loss that enhances the framework’s ability to identify meaningful distinctive regions consistently within a given shape. Additionally, we extend the framework to a few-shot learning setup, useful in cases where distinctive regions are ambiguous or poorly defined. To support our research, we have constructed what we believe to be the first benchmark with ground-truth distinctive region labels. Our experimental results, conducted across multiple real and synthetic datasets, demonstrate that our approach, dubbed distinctive region attention-guided detection in point clouds (DRAG), provides significant improvements over state-of-the-art methods.

Subgraph GNNs are provably expressive neural architectures that learn graph representations from sets of subgraphs. Unfortunately, their applicability is hampered by the computational complexity associated with performing message passing on many subgraphs. In this paper, we consider the problem of learning to select a small subset of the large set of possible subgraphs in a data-driven fashion. We first motivate the problem by proving that there are families of WL-indistinguishable graphs for which there exist efficient subgraph selection policies: small subsets of subgraphs that can already identify all the graphs within the family. We then propose a new approach, called _Policy-Learn_, that learns how to select subgraphs in an iterative manner. We prove that, unlike popular random policies and prior work addressing the same problem, our architecture is able to learn the efficient policies mentioned above. Our experimental results demonstrate that _Policy-Learn_ outperforms existing baselines across a wide range of datasets.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks --- neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite their practical success, our theoretical understanding of the properties of GNNs remains highly incomplete. Recent theoretical advancements primarily focus on elucidating the coarse-grained expressive power of GNNs, predominantly employing combinatorial techniques. However, these studies do not perfectly align with practice, particularly in understanding the generalization behavior of GNNs when trained with stochastic first-order optimization techniques. In this position paper, we argue that the graph machine learning community needs to shift its attention to developing a balanced theory of graph machine learning, focusing on a more thorough understanding of the interplay of expressive power, generalization, and optimization.

In the realm of Graph Neural Networks (GNNs), two exciting research directions have recently emerged: Subgraph GNNs and Graph Transformers. In this paper, we propose an architecture that integrates both approaches, dubbed Subgraphormer, which combines the enhanced expressive power, message-passing mechanisms, and aggregation schemes from Subgraph GNNs with attention and positional encodings, arguably the most important components in Graph Transformers. Our method is based on an intriguing new connection we reveal between Subgraph GNNs and product graphs, suggesting that Subgraph GNNs can be formulated as Message Passing Neural Networks (MPNNs) operating on a product of the graph with itself. We use this formulation to design our architecture: first, we devise an attention mechanism based on the connectivity of the product graph. Following this, we propose a novel and efficient positional encoding scheme for Subgraph GNNs, which we derive as a positional encoding for the product graph. Our experimental results demonstrate significant performance improvements over both Subgraph GNNs and Graph Transformers on a wide range of datasets.

Permutation symmetries of deep networks make basic operations like model merging and similarity estimation challenging. In many cases, aligning the weights of the networks, i.e., finding optimal permutations between their weights, is necessary. Unfortunately, weight alignment is an NP-hard problem. Prior research has mainly focused on solving relaxed versions of the alignment problem, leading to either time-consuming methods or sub-optimal solutions. To accelerate the alignment process and improve its quality, we propose a novel framework aimed at learning to solve the weight alignment problem, which we name Deep-Align. To that end, we first prove that weight alignment adheres to two fundamental symmetries and then, propose a deep architecture that respects these symmetries. Notably, our framework does not require any labeled data. We provide a theoretical analysis of our approach and evaluate Deep-Align on several types of network architectures and learning setups. Our experimental results indicate that a feed-forward pass with Deep-Align produces better or equivalent alignments compared to those produced by current optimization algorithms. Additionally, our alignments can be used as an effective initialization for other methods, leading to improved solutions with a significant speedup in convergence.

Learning in deep weight spaces (DWS), where neural networks process the weights of other neural networks, is an emerging research direction, with applications to 2D and 3D neural fields (INRs, NeRFs), as well as making inferences about other types of neural networks. Unfortunately, weight space models tend to suffer from substantial overfitting. We empirically analyze the reasons for this overfitting and find that a key reason is the lack of diversity in DWS datasets. While a given object can be represented by many different weight configurations, typical INR training sets fail to capture variability across INRs that represent the same object. To address this, we explore strategies for data augmentation in weight spaces and propose a MixUp method adapted for weight spaces. We demonstrate the effectiveness of these methods in two setups. In classification, they improve performance similarly to having up to 10 times more data. In self-supervised contrastive learning, they yield substantial 5-10% gains in downstream classification.

Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address this ambiguity, referred to as spectral invariant architectures. Notable examples include GNNs and Graph Transformers that use spectral distances, spectral projection matrices, or other invariant spectral features. However, the potential expressive power of these spectral invariant architectures remains largely unclear. The goal of this work is to gain a deep theoretical understanding of the expressive power obtainable when using spectral features. We first introduce a novel message-passing framework for designing spectral invariant GNNs, called Eigenspace Projection GNN (EPNN). Our comprehensive analysis shows that EPNN essentially unifies all prior spectral invariant architectures, in that they are either strictly less expressive or equivalent to EPNN. A fine-grained expressiveness hierarchy among different architectures is also established. On the other hand, we present a surprising result that EPNN itself is bounded by a recently proposed class of Subgraph GNNs, implying that all these spectral invariant architectures are strictly less expressive than 3-WL. Finally, we demonstrate that these spectral features offer no additional advantage when combined with more expressive GNNs.

Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of subgraphs. While previous approaches attempted to generate smaller subsets of subgraphs through random or learnable sampling, these methods often yielded suboptimal selections or were limited to small subset sizes, ultimately compromising their effectiveness. This paper introduces a new Subgraph GNN framework to address these issues. Our approach diverges from most previous methods by associating subgraphs with node clusters rather than with individual nodes. We show that the resulting collection of subgraphs can be viewed as the product of coarsened and original graphs, unveiling a new connectivity structure on which we perform generalized message passing. Crucially, controlling the coarsening function enables meaningful selection of any number of subgraphs. In addition, we reveal novel permutation symmetries in the resulting node feature tensor, characterize associated linear equivariant layers, and integrate them into our Subgraph GNN. We also introduce novel node marking strategies and provide a theoretical analysis of their expressive power and other key aspects of our approach. Extensive experiments on multiple graph learning benchmarks demonstrate that our method is significantly more flexible than previous approaches, as it can seamlessly handle any number of subgraphs, while consistently outperforming baseline approaches. Our code is available at https://github.com/BarSGuy/Efficient-Subgraph-GNNs.

Despite the widespread adoption of Graph Neural Networks (GNNs), these models often incorporate off-the-shelf normalization layers like BatchNorm or InstanceNorm, which were not originally designed for GNNs. Consequently, these normalization layers may not effectively capture the unique characteristics of graph-structured data, potentially even weakening the expressive power of the overall architecture. While existing graph-specific normalization layers have been proposed, they often struggle to offer substantial and consistent benefits. In this paper, we propose GRANOLA, a novel graph-adaptive normalization layer. Unlike existing normalization layers, GRANOLA normalizes node features by adapting to the specific characteristics of the graph, particularly by generating expressive representations of its nodes, obtained by leveraging the propagation of Random Node Features (RNF) in the graph. We provide theoretical results that support our design choices as well as an extensive empirical evaluation demonstrating the superior performance of GRANOLA over existing normalization techniques. Furthermore, GRANOLA emerges as the top-performing method among all baselines in the same time complexity class of Message Passing Neural Networks (MPNNs).

This paper addresses the long-standing challenge of reconstructing 3D structures from videos with dynamic content. Current approaches to this problem were not designed to operate on casual videos recorded by standard cameras or require a long optimization time. Aiming to significantly improve the efficiency of previous approaches, we present TracksTo4D, a learning-based approach that enables inferring 3D structure and camera positions from dynamic content originating from casual videos using a single efficient feed-forward pass. To achieve this, we propose operating directly over 2D point tracks as input and designing an architecture tailored for processing 2D point tracks. Our proposed architecture is designed with two key principles in mind: (1) it takes into account the inherent symmetries present in the input point tracks data, and (2) it assumes that the movement patterns can be effectively represented using a low-rank approximation. TracksTo4D is trained in an unsupervised way on a dataset of casual videos utilizing only the 2D point tracks extracted from the videos, without any 3D supervision. Our experiments show that TracksTo4D can reconstruct a temporal point cloud and camera positions of the underlying video with accuracy comparable to state-of-the-art methods, while drastically reducing runtime by up to 95\%. We further show that TracksTo4D generalizes well to unseen videos of unseen semantic categories at inference time.

Many algorithms and observed phenomena in deep learning appear to be affected by parameter symmetries --- transformations of neural network parameters that do not change the underlying neural network function. These include linear mode connectivity, model merging, Bayesian neural network inference, metanetworks, and several other characteristics of optimization or loss-landscapes. However, theoretical analysis of the relationship between parameter space symmetries and these phenonmena is difficult. In this work, we empirically investigate the impact of neural parameter symmetries by introducing new neural network architectures that have reduced parameter space symmetries. We develop two methods, with some provable guarantees, of modifying standard neural networks to reduce parameter space symmetries. With these new methods, we conduct a comprehensive experimental study consisting of multiple tasks aimed at assessing the effect of removing parameter symmetries. Our experiments reveal several interesting observations on the empirical impact of parameter symmetries; for instance, we observe linear mode connectivity between our networks without alignment of weight spaces, and we find that our networks allow for faster and more effective Bayesian neural network training.

Two main families of node feature augmentation schemes have been explored for enhancing GNNs: random features and spectral positional encoding. Surprisingly, however, there is still no clear understanding of the relation between these two augmentation schemes. Here we propose a novel family of positional encoding schemes which draws a link between the above two approaches and improves over both. The new approach, named Random Feature Propagation (RFP), is inspired by the power iteration method and its generalizations. It concatenates several intermediate steps of an iterative algorithm for computing the dominant eigenvectors of a propagation matrix, starting from random node features. Notably, these propagation steps are based on graph-dependent propagation operators that can be either predefined or learned. We explore the theoretical and empirical benefits of RFP. First, we provide theoretical justifications for using random features, for incorporating early propagation steps, and for using multiple random initializations. Then, we empirically demonstrate that RFP significantly outperforms both spectral PE and random features in multiple node classification and graph classification benchmarks.

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very challenging. If successful, such architectures would be capable of performing a wide range of intriguing tasks, from adapting a pre-trained network to a new domain to editing objects represented as functions (INRs or NeRFs). As a first step towards this goal, we present here a novel network architecture for learning in deep weight spaces. It takes as input a concatenation of weights and biases of a pre-trained MLP and processes it using a composition of layers that are equivariant to the natural permutation symmetry of the MLP’s weights: Changing the order of neurons in intermediate layers of the MLP does not affect the function it represents. We provide a full characterization of all affine equivariant and invariant layers for these symmetries and show how these layers can be implemented using three basic operations: pooling, broadcasting, and fully connected layers applied to the input in an appropriate manner. We demonstrate the effectiveness of our architecture and its advantages over natural baselines in a variety of learning tasks.

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this hierarchy has propelled significant advances in GNN analysis and architecture developments, it suffers from several significant limitations. These include a complex definition that lacks direct guidance for model improvement and a WL hierarchy that is too coarse to study current GNNs. This paper introduces an alternative expressive power hierarchy based on the ability of GNNs to calculate equivariant polynomials of a certain degree. As a first step, we provide a full characterization of all equivariant graph polynomials by introducing a concrete basis, significantly generalizing previous results. Each basis element corresponds to a specific multi-graph, and its computation over some graph data input corresponds to a tensor contraction problem. Second, we propose algorithmic tools for evaluating the expressiveness of GNNs using tensor contraction sequences, and calculate the expressive power of popular GNNs. Finally, we enhance the expressivity of common GNN architectures by adding polynomial features or additional operations / aggregations inspired by our theory. These enhanced GNNs demonstrate state-of-the-art results in experiments across multiple graph learning benchmarks.

Recent work has shown the utility of developing machine learning models that respect the structure and symmetries of eigenvectors. These works promote sign invariance, since for any eigenvector v the negation -v is also an eigenvector. However, we show that sign invariance is theoretically limited for tasks such as building orthogonally equivariant models and learning node positional encodings for link prediction in graphs. In this work, we demonstrate the benefits of sign equivariance for these tasks. To obtain these benefits, we develop novel sign equivariant neural network architectures. Our models are based on a new analytic characterization of sign equivariant polynomials and thus inherit provable expressiveness properties. Controlled synthetic experiments show that our networks can achieve the theoretically predicted benefits of sign equivariant models.

Text-to-image diffusion models show great potential in synthesizing a large variety of concepts in new compositions and scenarios. However, the latent space of initial seeds is still not well understood and its structure was shown to impact the generation of various concepts. Specifically, simple operations like interpolation and finding the centroid of a set of seeds perform poorly when using standard Euclidean or spherical metrics in the latent space. This paper makes the observation that, in current training procedures, diffusion models observed inputs with a narrow range of norm values. This has strong implications for methods that rely on seed manipulation for image generation, with applications to few-shot and long-tail learning tasks. To address this issue, we propose a novel method for interpolating between two seeds and demonstrate that it defines a new non-Euclidean metric that takes into account a norm-based prior on seeds. We describe a simple yet efficient algorithm for approximating this interpolation procedure and use it to further define centroids in the latent seed space. We show that our new interpolation and centroid techniques significantly enhance the generation of rare concept images. This further leads to state-of-the-art performance on few-shot and long-tail benchmarks, improving prior approaches in terms of generation speed, image quality, and semantic content.

In recent years, algorithms and neural architectures based on the Weisfeiler–Leman algorithm, a well-known heuristic for the graph isomorphism problem, have emerged as a powerful tool for machine learning with graphs and relational data. Here, we give a comprehensive overview of the algorithm’s use in a machine-learning setting, focusing on the supervised regime. We discuss the theoretical background, show how to use it for supervised graph and node representation learning, discuss recent extensions, and outline the algorithm’s connection to (permutation-)equivariant neural architectures. Moreover, we give an overview of current applications and future directions to stimulate further research.

Quantum Computing (QC) stands to revolutionize computing, but is currently still limited. To develop and test quantum algorithms today, quantum circuits are often simulated on classical computers. Simulating a complex quantum circuit requires computing the contraction of a large network of tensors. The order (path) of contraction can have a drastic effect on the computing cost, but finding an efficient order is a challenging combinatorial optimization problem. We propose a Reinforcement Learning (RL) approach combined with Graph Neural Networks (GNN) to address the contraction ordering problem. The problem is extremely challenging due to the huge search space, the heavy-tailed reward distribution, and the challenging credit assignment. We show how a carefully implemented RL-agent that uses a GNN as the basic policy construct can address these challenges and obtain significant improvements over state-of-the-art techniques in three varieties of circuits, including the largest scale networks used in contemporary QC.

In Multi-task learning (MTL), a joint model is trained to simultaneously make predictions for several tasks. Joint training reduces computation costs and improves data efficiency; however, since the gradients of these different tasks may conflict, training a joint model for MTL often yields lower performance than its corresponding single-task counterparts. A common method for alleviating this issue is to combine per-task gradients into a joint update direction using a particular heuristic. In this paper, we propose viewing the gradients combination step as a bargaining game, where tasks negotiate to reach an agreement on a joint direction of parameter update. Under certain assumptions, the bargaining problem has a unique solution, known as the Nash Bargaining Solution, which we propose to use as a principled approach to multi-task learning. We describe a new MTL optimization procedure, Nash-MTL, and derive theoretical guarantees for its convergence. Empirically, we show that Nash-MTL achieves state-of-the-art results on multiple MTL benchmarks in various domains.

Subgraph GNNs are a recent class of expressive Graph Neural Networks (GNNs) which model graphs as collections of subgraphs. So far, the design space of possible Subgraph GNN architectures as well as their basic theoretical properties are still largely unexplored. In this paper, we study the most prominent form of subgraph methods, which employs node-based subgraph selection policies such as ego-networks or node marking and deletion. We address two central questions: (1) What is the upper-bound of the expressive power of these methods? and (2) What is the family of equivariant message passing layers on these sets of subgraphs?. Our first step in answering these questions is a novel symmetry analysis which shows that modelling the symmetries of node-based subgraph collections requires a significantly smaller symmetry group than the one adopted in previous works. This analysis is then used to establish a link between Subgraph GNNs and Invariant Graph Networks (IGNs). We answer the questions above by first bounding the expressive power of subgraph methods by 3-WL, and then proposing a general family of message-passing layers for subgraph methods that generalises all previous node-based Subgraph GNNs. Finally, we design a novel Subgraph GNN dubbed SUN, which theoretically unifies previous architectures while providing better empirical performance on multiple benchmarks.

Can a generative model be trained to produce images from a specific domain, guided only by a text prompt, without seeing any image? In other words: can an image generator be trained "blindly"? Leveraging the semantic power of large scale Contrastive-Language-Image-Pre-training (CLIP) models, we present a text-driven method that allows shifting a generative model to new domains, without having to collect even a single image. We show that through natural language prompts and a few minutes of training, our method can adapt a generator across a multitude of domains characterized by diverse styles and shapes. Notably, many of these modifications would be difficult or infeasible to reach with existing methods. We conduct an extensive set of experiments across a wide range of domains. These demonstrate the effectiveness of our approach, and show that our models preserve the latent-space structure that makes generative models appealing for downstream tasks. Code and videos available at: stylegan-nada.github.io/

Existing deep methods produce highly accurate 3D reconstructions in stereo and multiview stereo settings, i.e., when cameras are both internally and externally calibrated. Nevertheless, the challenge of simultaneous recovery of camera poses and 3D scene structure in multiview settings with deep networks is still outstanding. Inspired by projective factorization for Structure from Motion (SFM) and by deep matrix completion techniques, we propose a neural network architecture that, given a set of point tracks in multiple images of a static scene, recovers both the camera parameters and a (sparse) scene structure by minimizing an unsupervised reprojection loss. Our network architecture is designed to respect the structure of the problem: the sought output is equivariant to permutations of both cameras and scene points. Notably, our method does not require initialization of camera parameters or 3D point locations. We test our architecture in two setups: (1) single scene reconstruction and (2) learning from multiple scenes. Our experiments, conducted on a variety of datasets in both internally calibrated and uncalibrated settings, indicate that our method accurately recovers pose and structure, on par with classical state of the art methods. Additionally, we show that a pre-trained network can be used to reconstruct novel scenes using inexpensive fine-tuning with no loss of accuracy.

We consider the problem of controlling a partially-observed dynamic process on a graph by a limited number of interventions. This problem naturally arises in contexts such as scheduling virus tests to curb an epidemic; targeted marketing in order to promote a product; and manually inspecting posts to detect fake news spreading on social networks. We formulate this setup as a sequential decision problem over a temporal graph process. In face of an exponential state space, combinatorial action space and partial observability, we design a novel tractable scheme to control dynamical processes on temporal graphs. We successfully apply our approach to two popular problems that fall into our framework: prioritizing which nodes should be tested in order to curb the spread of an epidemic, and influence maximization on a graph.

Graph neural networks (GNNs) can process graphs of different sizes, but their ability to generalize across sizes, specifically from small to large graphs, is still not well understood. In this paper, we identify an important type of data where generalization from small to large graphs is challenging: graph distributions for which the local structure depends on the graph size. This effect occurs in multiple important graph learning domains, including social and biological networks. We first prove that when there is a difference between the local structures, GNNs are not guaranteed to generalize across sizes: there are "bad" global minima that do well on small graphs but fail on large graphs. We then study the size-generalization problem empirically and demonstrate that when there is a discrepancy in local structure, GNNs tend to converge to non-generalizing solutions. Finally, we suggest two approaches for improving size generalization, motivated by our findings. Notably, we propose a novel Self-Supervised Learning (SSL) task aimed at learning meaningful representations of local structures that appear in large graphs. Our SSL task improves classification accuracy on several popular datasets.

Learning from unordered sets is a fundamental learning setup, recently attracting increasing attention. Research in this area has focused on the case where elements of the set are represented by feature vectors, and far less emphasis has been given to the common case where set elements themselves adhere to their own symmetries. That case is relevant to numerous applications, from deblurring image bursts to multi-view 3D shape recognition and reconstruction. In this paper, we present a principled approach to learning sets of general symmetric elements. We first characterize the space of linear layers that are equivariant both to element reordering and to the inherent symmetries of elements, like translation in the case of images. We further show that networks that are composed of these layers, called Deep Sets for Symmetric Elements layers (DSS), are universal approximators of both invariant and equivariant functions, and that these networks are strictly more expressive than Siamese networks. DSS layers are also straightforward to implement. Finally, we show that they improve over existing set-learning architectures in a series of experiments with images, graphs, and point clouds.

Neural networks (NNs) have been widely applied in speech processing tasks, and, in particular, those employing microphone arrays. Nevertheless, most existing NN architectures can only deal with fixed and position-specific microphone arrays. In this paper, we present an NN architecture that can cope with microphone arrays whose number and positions of the microphones are unknown, and demonstrate its applicability in the speech dereverberation task. To this end, our approach harnesses recent advances in deep learning on set-structured data to design an architecture that enhances the reverberant log-spectrum. We use noisy and noiseless versions of a simulated reverberant dataset to test the proposed architecture. Our experiments on the noisy data show that the proposed scene-agnostic setup outperforms a powerful scene-aware framework, sometimes even with fewer microphones. With the noiseless dataset we show that, in most cases, our method outperforms the position-aware network as well as the state-of-the-art weighted linear prediction error (WPE) algorithm.

Self-supervised learning (SSL) is a technique for learning useful representations from unlabeled data. It has been applied effectively to domain adaptation (DA) on images and videos. It is still unknown if and how it can be leveraged for domain adaptation in 3D perception problems. Here we describe the first study of SSL for DA on point clouds. We introduce a new family of pretext tasks, Deformation Reconstruction, inspired by the deformations encountered in sim-to-real transformations. In addition, we propose a novel training procedure for labeled point cloud data motivated by the MixUp method called Point cloud Mixup (PCM). Evaluations on domain adaptations datasets for classification and segmentation, demonstrate a large improvement over existing and baseline methods.

Efficient numerical solvers for sparse linear systems are crucial in science and engineering. One of the fastest methods for solving large-scale sparse linear systems is algebraic multigrid (AMG). The main challenge in the construction of AMG algorithms is the selection of the prolongation operator—a problem-dependent sparse matrix which governs the multiscale hierarchy of the solver and is critical to its efficiency. Over many years, numerous methods have been developed for this task, and yet there is no known single right answer except in very special cases. Here we propose a framework for learning AMG prolongation operators for linear systems with sparse symmetric positive (semi-) definite matrices. We train a single graph neural network to learn a mapping from an entire class of such matrices to prolongation operators, using an efficient unsupervised loss function. Experiments on a broad class of problems demonstrate improved convergence rates compared to classical AMG, demonstrating the potential utility of neural networks for developing sparse system solvers.

Learning from unordered sets is a fundamental learning setup, recently attracting increasing attention. Research in this area has focused on the case where elements of the set are represented by feature vectors, and far less emphasis has been given to the common case where set elements themselves adhere to their own symmetries. That case is relevant to numerous applications, from deblurring image bursts to multi-view 3D shape recognition and reconstruction. In this paper, we present a principled approach to learning sets of general symmetric elements. We first characterize the space of linear layers that are equivariant both to element reordering and to the inherent symmetries of elements, like translation in the case of images. We further show that networks that are composed of these layers, called Deep Sets for Symmetric Elements layers (DSS), are universal approximators of both invariant and equivariant functions. DSS layers are also straightforward to implement. Finally, we show that they improve over existing set-learning architectures in a series of experiments with images, graphs, and point-clouds.

Many problems in machine learning (ML) can be cast as learning functions from sets to graphs, or more generally to hypergraphs; in short, Set2Graph functions. Examples include clustering, learning vertex and edge features on graphs, and learning features on triplets in a collection. A natural approach for building Set2Graph models is to characterize all linear equivariant set-to-hypergraph layers and stack them with non-linear activations. This posses two challenges: (i) the expressive power of these networks is not well understood; and (ii) these models would suffer from high, often intractable computational and memory complexity, as their dimension grows exponentially. This paper advocates a family of neural network models for learning Set2Graph functions that is both practical and of maximal expressive power (universal), that is, can approximate arbitrary continuous Set2Graph functions over compact sets. Testing these models on different machine learning tasks, mainly an application to particle physics, we find them favorable to existing baselines.

Developing deep learning techniques for geometric data is an active and fruitful research area. This paper tackles the problem of sphere-type surface learning by developing a novel surface-to-image representation. Using this representation we are able to quickly adapt successful CNN models to the surface setting. The surface-image representation is based on a covering map from the image domain to the surface. Namely, the map wraps around the surface several times, making sure that every part of the surface is well represented in the image. Differently from previous surface-to-image representations, we provide a low distortion coverage of all surface parts in a single image. Specifically, for the use case of learning spherical signals, our representation provides a low distortion alternative to several popular spherical parameterizations used in deep learning. We have used the surface-to-image representation to apply standard CNN architectures to 3D models including spherical signals. We show that our method achieves state of the art or comparable results on the tasks of shape retrieval, shape classification and semantic shape segmentation.

Constraining linear layers in neural networks to respect symmetry transformations from a group $G$ is a common design principle for invariant networks that has found many applications in machine learning. In this paper, we consider a fundamental question that has received very little attention to date: Can these networks approximate any (continuous) invariant function? We tackle the rather general case where $G\leq S_n$ (an arbitrary subgroup of the symmetric group) that acts on $\R^n$ by permuting coordinates. This setting includes several recent popular invariant networks. We present two main results: First, $G$-invariant networks are universal if high-order tensors are allowed. Second, there are groups $G$ for which higher-order tensors are unavoidable for obtaining universality. $G$-invariant networks consisting of only first-order tensors are of special interest due to their practical value. We conclude the paper by proving a necessary condition for the universality of $G$-invariant networks that incorporate only first-order tensors. Lastly, we propose a conjecture stating that this condition is also sufficient.

The level sets of neural networks represent fundamental properties such as decision boundaries of classifiers and are used to model non-linear manifold data such as curves and surfaces. Thus, methods for controlling the neural level sets could find many applications in machine learning. In this paper we present a simple and scalable approach to directly control level sets of a deep neural network. Our method consists of two parts: (i) sampling of the neural level sets, and (ii) relating the samples' positions to the network parameters. The latter is achieved by a sample network that is constructed by adding a single fixed linear layer to the original network. In turn, the sample network can be used to incorporate the level set samples into a loss function of interest. We have tested our method on three different learning tasks: improving generalization to unseen data, training networks robust to adversarial attacks, and curve and surface reconstruction from point clouds. For surface reconstruction, we produce high fidelity surfaces directly from raw 3D point clouds. When training small to medium networks to be robust to adversarial attacks we obtain robust accuracy comparable to state-of-the-art methods.

Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressive power of graph neural networks (GNN). It was shown that the popular message passing GNN cannot distinguish between graphs that are indistinguishable by the $1$-WL test \citep{morris2019,xu2019}. Unfortunately, many simple instances of graphs are indistinguishable by the $1$-WL test. In search for more expressive graph learning models we build upon the recent $k$-order invariant and equivariant graph neural networks \citep{maron2019} and present two results: First, we show that such $k$-order networks can distinguish between non-isomorphic graphs as good as the $k$-WL tests, which are provably stronger than the $1$-WL test for $k>2$. This makes these models strictly stronger than message passing models. Unfortunately, the higher expressiveness of these models comes with a computational cost of processing high order tensors. Second, setting our goal at building a provably stronger, \emph{simple} and \emph{scalable} model we show that a reduced $2$-order network containing just scaled identity operator, augmented with a single quadratic operation (matrix multiplication) has a provable $3$-WL expressive power. Differently put, we suggest a simple model that interleaves applications of standard Multilayer-Perceptron (MLP) applied to the feature dimension and matrix multiplication. We validate this model by presenting state of the art results on popular graph classification and regression tasks. To the best of our knowledge, this is the first practical invariant/equivariant model with guaranteed $3$-WL expressiveness, strictly stronger than message passing models.

Recently, Sinkhorn's algorithm was applied for approximately solving linear programs emerging from optimal transport very effeciently [M. Cuturi, Advances in Neural Information Processing Systems, 2013, pp. 2292--2300]. This was accomplished by formulating a regularized version of the linear program as a Bregman projection problem onto the polytope of doubly stochastic matrices and then computing the projection using the effecient Sinkhorn algorithm, which is based on alternating closed-form Bregman projections on the larger polytopes of row-stochastic and column-stochastic matrices. In this paper we suggest a generalization of this algorithm for solving a well-known lifted linear program relaxations of the quadratic assignment problem, which is known as the Johnson--Adams (JA) relaxation. First, an effecient algorithm for Bregman projection onto the JA polytope by alternating closed-form Bregman projections onto one-sided local polytopes is devised. The one-sided polytopes can be seen as a high-dimensional, generalized version of the row-/column-stochastic polytopes. Second, a new method for solving the original linear programs using the Bregman projections onto the JA polytope is developed and shown to be more accurate and numerically stable than the standard approach of driving the regularizer to zero. The resulting algorithm is considerably more scalable than standard linear solvers and is able to solve significantly larger linear programs.

In this paper we address the graph matching problem. Following the recent works of \cite{zaslavskiy2009path,Vestner2017} we analyze and generalize the idea of concave relaxations. We introduce the concepts of \emph{conditionally concave} and \emph{probably conditionally concave} energies on polytopes and show that they encapsulate many instances of the graph matching problem, including matching Euclidean graphs and graphs on surfaces. We further prove that local minima of probably conditionally concave energies on general matching polytopes (\eg, doubly stochastic) are with high probability extreme points of the matching polytope (\eg, permutations).

This paper presents Point Convolutional Neural Networks (PCNN): a novel framework for applying convolutional neural networks to point clouds. The framework consists of two operators: extension and restriction, mapping point cloud functions to volumetric functions and vise-versa. A point cloud convolution is defined by pull-back of the Euclidean volumetric convolution via an extension-restriction mechanism. The point cloud convolution is computationally efficient, invariant to the order of points in the point cloud, robust to different samplings and varying densities, and translation invariant, that is the same convolution kernel is used at all points. PCNN generalizes image CNNs and allows readily adapting their architectures to the point cloud setting. Evaluation of PCNN on three central point cloud learning benchmarks convincingly outperform competing point cloud learning methods, and the vast majority of methods working with more informative shape representations such as surfaces and/or normals.

This paper introduces a 3D shape generative model based on deep neural networks. A new image-like ( i.e. , tensor) data representation for genus-zero 3D shapes is devised. It is based on the observation that complicated shapes can be well represented by multiple parameterizations (charts), each focusing on a different part of the shape. The new tensor data representation is used as input to Generative Adversarial Networks for the task of 3D shape generation. The 3D shape tensor representation is based on a multi-chart structure that enjoys a shape covering property and scale-translation rigidity. Scale-translation rigidity facilitates high quality 3D shape learning and guarantees unique reconstruction. The multi-chart structure uses as input a dataset of 3D shapes (with arbitrary connectivity) and a sparse correspondence between them. The output of our algorithm is a generative model that learns the shape distribution and is able to generate novel shapes, interpolate shapes, and explore the generated shape space. The effectiveness of the method is demonstrated for the task of anatomic shape generation including human body and bone (teeth) shape generation.

Correspondence problems are often modelled as quadratic optimization problems over permutations. Common scalable methods for approximating solutions of these NP-hard problems are the spectral relaxation for non-convex energies and the doubly stochastic (DS) relaxation for convex energies. Lately, it has been demonstrated that semidefinite programming relaxations can have considerably improved accuracy at the price of a much higher computational cost. We present a convex quadratic programming relaxation which is provably stronger than both DS and spectral relaxations, with the same scalability as the DS relaxation. The derivation of the relaxation also naturally suggests a projection method for achieving meaningful integer solutions which improves upon the standard closest-permutation projection. Our method can be easily extended to optimization over doubly stochastic matrices, injective matching, and problems with additional linear constraints. We employ recent advances in optimization of linear-assignment type problems to achieve an efficient algorithm for solving the convex relaxation. We present experiments indicating that our method is more accurate than local minimization or competing relaxations for non-convex problems. We successfully apply our algorithm to shape matching and to the problem of ordering images in a grid, obtaining results which compare favorably with state of the art methods. We believe our results indicate that our method should be considered the method of choice for quadratic optimization over permutations.

The recent success of convolutional neural networks (CNNs) for image processing tasks is inspiring research efforts attempting to achieve similar success for geometric tasks. One of the main challenges in applying CNNs to surfaces is defining a natural convolution operator on surfaces. In this paper we present a method for applying deep learning to sphere-type shapes using a global seamless parameterization to a planar flat-torus, for which the convolution operator is well defined. As a result, the standard deep learning framework can be readily applied for learning semantic, high-level properties of the shape. An indication of our success in bridging the gap between images and surfaces is the fact that our algorithm succeeds in learning semantic information from an input of raw low-dimensional feature vectors. We demonstrate the usefulness of our approach by presenting two applications: human body segmentation, and automatic landmark detection on anatomical surfaces. We show that our algorithm compares favorably with competing geometric deep-learning algorithms for segmentation tasks, and is able to produce meaningful correspondences on anatomical surfaces where hand-crafted features are bound to fail.

We present a 3D light-sensitive display. The display is capable of presenting simple opaque 3D surfaces without self occlusions, while reproducing both viewpoint-sensitive depth parallax and illumination-sensitive variations such as shadows and highlights. Our display is passive in the sense that it does not rely on illumination sensors and on-the-fly rendering of the image content. Rather, it consists of optical elements that produce light transport paths approximating those present in the real scene. Our display uses two layers of Spatial Light Modulators (SLMs) whose micron-sized elements allow us to digitally simulate thin optical surfaces with flexible shapes. We derive a simple content creation algorithm utilizing geometric optics tools to design optical surfaces that can mimic the ray transfer of target virtual 3D scenes. We demonstrate a possible implementation of a small prototype, and present a number of simple virtual 3D scenes.

Point cloud registration is a fundamental task in computer graphics, and more specifically, in rigid and non-rigid shape matching. The rigid shape matching problem can be formulated as the problem of simultaneously aligning and labelling two point clouds in 3D so that they are as similar as possible. We name this problem the Procrustes matching (PM) problem. The non-rigid shape matching problem can be formulated as a higher dimensional PM problem using the functional maps method. High dimensional PM problems are difficult non-convex problems which currently can only be solved locally using iterative closest point (ICP) algorithms or similar methods. Good initialization is crucial for obtaining a good solution. We introduce a novel and efficient convex SDP (semidefinite programming) relaxation for the PM problem. The algorithm is guaranteed to return a correct global solution of the problem when matching two isometric shapes which are either asymmetric or bilaterally symmetric. We show our algorithm gives state of the art results on popular shape matching datasets. We also show that our algorithm gives state of the art results for anatomical classification of shapes. Finally we demonstrate the power of our method in aligning shape collections.