Abstract:Diffusion-based recommender systems have recently proven to outperform traditional generative recommendation approaches, such as variational autoencoders and generative adversarial networks. Nevertheless, the machine learning literature has raised several concerns regarding the possibility that diffusion models, while learning the distribution of data samples, may inadvertently carry information bias and lead to unfair outcomes. In light of this aspect, and considering the relevance that fairness has held in recommendations over the last few decades, we conduct one of the first fairness investigations in the literature on DiffRec, a pioneer approach in diffusion-based recommendation. First, we propose an experimental setting involving DiffRec (and its variant L-DiffRec) along with nine state-of-the-art recommendation models, two popular recommendation datasets from the fairness-aware literature, and six metrics accounting for accuracy and consumer/provider fairness. Then, we perform a twofold analysis, one assessing models' performance under accuracy and recommendation fairness separately, and the other identifying if and to what extent such metrics can strike a performance trade-off. Experimental results from both studies confirm the initial unfairness warnings but pave the way for how to address them in future research directions.
Abstract:Generally, items with missing modalities are dropped in multimodal recommendation. However, with this work, we question this procedure, highlighting that it would further damage the pipeline of any multimodal recommender system. First, we show that the lack of (some) modalities is, in fact, a widely-diffused phenomenon in multimodal recommendation. Second, we propose a pipeline that imputes missing multimodal features in recommendation by leveraging traditional imputation strategies in machine learning. Then, given the graph structure of the recommendation data, we also propose three more effective imputation solutions that leverage the item-item co-purchase graph and the multimodal similarities of co-interacted items. Our method can be plugged into any multimodal RSs in the literature working as an untrained pre-processing phase, showing (through extensive experiments) that any data pre-filtering is not only unnecessary but also harmful to the performance.
Abstract:Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with the most promising techniques. This paper presents an empirical study on Geometric Graph Neural Networks for 3D atomic systems, focusing on the impact of different (1) canonicalization methods, (2) graph creation strategies, and (3) auxiliary tasks, on performance, scalability and symmetry enforcement. Our findings and insights aim to guide researchers in selecting optimal modeling components for molecular modeling tasks.
Abstract:Discrete-state denoising diffusion models led to state-of-the-art performance in graph generation, especially in the molecular domain. Recently, they have been transposed to continuous time, allowing more flexibility in the reverse process and a better trade-off between sampling efficiency and quality. Here, to leverage the benefits of both approaches, we propose Cometh, a continuous-time discrete-state graph diffusion model, integrating graph data into a continuous-time diffusion model framework. Empirically, we show that integrating continuous time leads to significant improvements across various metrics over state-of-the-art discrete-state diffusion models on a large set of molecular and non-molecular benchmark datasets.
Abstract:Processing multidomain data defined on multiple graphs holds significant potential in various practical applications in computer science. However, current methods are mostly limited to discrete graph filtering operations. Tensorial partial differential equations on graphs (TPDEGs) provide a principled framework for modeling structured data across multiple interacting graphs, addressing the limitations of the existing discrete methodologies. In this paper, we introduce Continuous Product Graph Neural Networks (CITRUS) that emerge as a natural solution to the TPDEG. CITRUS leverages the separability of continuous heat kernels from Cartesian graph products to efficiently implement graph spectral decomposition. We conduct thorough theoretical analyses of the stability and over-smoothing properties of CITRUS in response to domain-specific graph perturbations and graph spectra effects on the performance. We evaluate CITRUS on well-known traffic and weather spatiotemporal forecasting datasets, demonstrating superior performance over existing approaches.
Abstract:Graph Neural Networks (GNNs) have advanced spatiotemporal forecasting by leveraging relational inductive biases among sensors (or any other measuring scheme) represented as nodes in a graph. However, current methods often rely on Recurrent Neural Networks (RNNs), leading to increased runtimes and memory use. Moreover, these methods typically operate within 1-hop neighborhoods, exacerbating the reduction of the receptive field. Causal Graph Processes (CGPs) offer an alternative, using graph filters instead of MLP layers to reduce parameters and minimize memory consumption. This paper introduces the Causal Graph Process Neural Network (CGProNet), a non-linear model combining CGPs and GNNs for spatiotemporal forecasting. CGProNet employs higher-order graph filters, optimizing the model with fewer parameters, reducing memory usage, and improving runtime efficiency. We present a comprehensive theoretical and experimental stability analysis, highlighting key aspects of CGProNet. Experiments on synthetic and real data demonstrate CGProNet's superior efficiency, minimizing memory and time requirements while maintaining competitive forecasting performance.
Abstract:Reconstructing time-varying graph signals (or graph time-series imputation) is a critical problem in machine learning and signal processing with broad applications, ranging from missing data imputation in sensor networks to time-series forecasting. Accurately capturing the spatio-temporal information inherent in these signals is crucial for effectively addressing these tasks. However, existing approaches relying on smoothness assumptions of temporal differences and simple convex optimization techniques have inherent limitations. To address these challenges, we propose a novel approach that incorporates a learning module to enhance the accuracy of the downstream task. To this end, we introduce the Gegenbauer-based graph convolutional (GegenConv) operator, which is a generalization of the conventional Chebyshev graph convolution by leveraging the theory of Gegenbauer polynomials. By deviating from traditional convex problems, we expand the complexity of the model and offer a more accurate solution for recovering time-varying graph signals. Building upon GegenConv, we design the Gegenbauer-based time Graph Neural Network (GegenGNN) architecture, which adopts an encoder-decoder structure. Likewise, our approach also utilizes a dedicated loss function that incorporates a mean squared error component alongside Sobolev smoothness regularization. This combination enables GegenGNN to capture both the fidelity to ground truth and the underlying smoothness properties of the signals, enhancing the reconstruction performance. We conduct extensive experiments on real datasets to evaluate the effectiveness of our proposed approach. The experimental results demonstrate that GegenGNN outperforms state-of-the-art methods, showcasing its superior capability in recovering time-varying graph signals.
Abstract:Estimating causal effects in e-commerce tends to involve costly treatment assignments which can be impractical in large-scale settings. Leveraging machine learning to predict such treatment effects without actual intervention is a standard practice to diminish the risk. However, existing methods for treatment effect prediction tend to rely on training sets of substantial size, which are built from real experiments and are thus inherently risky to create. In this work we propose a graph neural network to diminish the required training set size, relying on graphs that are common in e-commerce data. Specifically, we view the problem as node regression with a restricted number of labeled instances, develop a two-model neural architecture akin to previous causal effect estimators, and test varying message-passing layers for encoding. Furthermore, as an extra step, we combine the model with an acquisition function to guide the creation of the training set in settings with extremely low experimental budget. The framework is flexible since each step can be used separately with other models or policies. The experiments on real large-scale networks indicate a clear advantage of our methodology over the state of the art, which in many cases performs close to random underlining the need for models that can generalize with limited labeled samples to reduce experimental risks.
Abstract:Multimodal recommender systems work by augmenting the representation of the products in the catalogue through multimodal features extracted from images, textual descriptions, or audio tracks characterising such products. Nevertheless, in real-world applications, only a limited percentage of products come with multimodal content to extract meaningful features from, making it hard to provide accurate recommendations. To the best of our knowledge, very few attention has been put into the problem of missing modalities in multimodal recommendation so far. To this end, our paper comes as a preliminary attempt to formalise and address such an issue. Inspired by the recent advances in graph representation learning, we propose to re-sketch the missing modalities problem as a problem of missing graph node features to apply the state-of-the-art feature propagation algorithm eventually. Technically, we first project the user-item graph into an item-item one based on co-interactions. Then, leveraging the multimodal similarities among co-interacted items, we apply a modified version of the feature propagation technique to impute the missing multimodal features. Adopted as a pre-processing stage for two recent multimodal recommender systems, our simple approach performs better than other shallower solutions on three popular datasets.
Abstract:Recent advances in computational modelling of atomic systems, spanning molecules, proteins, and materials, represent them as geometric graphs with atoms embedded as nodes in 3D Euclidean space. In these graphs, the geometric attributes transform according to the inherent physical symmetries of 3D atomic systems, including rotations and translations in Euclidean space, as well as node permutations. In recent years, Geometric Graph Neural Networks have emerged as the preferred machine learning architecture powering applications ranging from protein structure prediction to molecular simulations and material generation. Their specificity lies in the inductive biases they leverage -- such as physical symmetries and chemical properties -- to learn informative representations of these geometric graphs. In this opinionated paper, we provide a comprehensive and self-contained overview of the field of Geometric GNNs for 3D atomic systems. We cover fundamental background material and introduce a pedagogical taxonomy of Geometric GNN architectures:(1) invariant networks, (2) equivariant networks in Cartesian basis, (3) equivariant networks in spherical basis, and (4) unconstrained networks. Additionally, we outline key datasets and application areas and suggest future research directions. The objective of this work is to present a structured perspective on the field, making it accessible to newcomers and aiding practitioners in gaining an intuition for its mathematical abstractions.