Evaluating Robustness and Uncertainty of Graph Models Under Structural Distributional Shifts

In reliable decision-making systems based on machine learning, models have to be robust to distributional shifts or provide the uncertainty of their predictions. In node-level problems of graph learning, distributional shifts can be especially complex since the samples are interdependent. To evaluate the performance of graph models, it is important to test them on diverse and meaningful distributional shifts. However, most graph benchmarks that consider distributional shifts for node-level problems focus mainly on node features, while data in graph problems is primarily defined by its structural properties. In this work, we propose a general approach for inducing diverse distributional shifts based on graph structure. We use this approach to create data splits according to several structural node properties: popularity, locality, and density. In our experiments, we thoroughly evaluate the proposed distributional shifts and show that they are quite challenging for existing graph models. We hope that the proposed approach will be helpful for the further development of reliable graph machine learning.

A critical look at the evaluation of GNNs under heterophily: are we really making progress?

Node classification is a classical graph representation learning task on which Graph Neural Networks (GNNs) have recently achieved strong results. However, it is often believed that standard GNNs only work well for homophilous graphs, i.e., graphs where edges tend to connect nodes of the same class. Graphs without this property are called heterophilous, and it is typically assumed that specialized methods are required to achieve strong performance on such graphs. In this work, we challenge this assumption. First, we show that the standard datasets used for evaluating heterophily-specific models have serious drawbacks, making results obtained by using them unreliable. The most significant of these drawbacks is the presence of a large number of duplicate nodes in the datsets Squirrel and Chameleon, which leads to train-test data leakage. We show that removing duplicate nodes strongly affects GNN performance on these datasets. Then, we propose a set of heterophilous graphs of varying properties that we believe can serve as a better benchmark for evaluating the performance of GNNs under heterophily. We show that standard GNNs achieve strong results on these heterophilous graphs, almost always outperforming specialized models. Our datasets and the code for reproducing our experiments are available at https://github.com/yandex-research/heterophilous-graphs

Is This Loss Informative? Speeding Up Textual Inversion with Deterministic Objective Evaluation

Text-to-image generation models represent the next step of evolution in image synthesis, offering natural means of flexible yet fine-grained control over the result. One emerging area of research is the rapid adaptation of large text-to-image models to smaller datasets or new visual concepts. However, the most efficient method of adaptation, called textual inversion, has a known limitation of long training time, which both restricts practical applications and increases the experiment time for research. In this work, we study the training dynamics of textual inversion, aiming to speed it up. We observe that most concepts are learned at early stages and do not improve in quality later, but standard model convergence metrics fail to indicate that. Instead, we propose a simple early stopping criterion that only requires computing the textual inversion loss on the same inputs for all training iterations. Our experiments on both Latent Diffusion and Stable Diffusion models for 93 concepts demonstrate the competitive performance of our method, speeding adaptation up to 15 times with no significant drops in quality.

TabDDPM: Modelling Tabular Data with Diffusion Models

Denoising diffusion probabilistic models are currently becoming the leading paradigm of generative modeling for many important data modalities. Being the most prevalent in the computer vision community, diffusion models have also recently gained some attention in other domains, including speech, NLP, and graph-like data. In this work, we investigate if the framework of diffusion models can be advantageous for general tabular problems, where datapoints are typically represented by vectors of heterogeneous features. The inherent heterogeneity of tabular data makes it quite challenging for accurate modeling, since the individual features can be of completely different nature, i.e., some of them can be continuous and some of them can be discrete. To address such data types, we introduce TabDDPM -- a diffusion model that can be universally applied to any tabular dataset and handles any type of feature. We extensively evaluate TabDDPM on a wide set of benchmarks and demonstrate its superiority over existing GAN/VAE alternatives, which is consistent with the advantage of diffusion models in other fields. Additionally, we show that TabDDPM is eligible for privacy-oriented setups, where the original datapoints cannot be publicly shared.

Characterizing Graph Datasets for Node Classification: Beyond Homophily-Heterophily Dichotomy

Homophily is a graph property describing the tendency of edges to connect similar nodes; the opposite is called heterophily. While homophily is natural for many real-world networks, there are also networks without this property. It is often believed that standard message-passing graph neural networks (GNNs) do not perform well on non-homophilous graphs, and thus such datasets need special attention. While a lot of effort has been put into developing graph representation learning methods for heterophilous graphs, there is no universally agreed upon measure of homophily. Several metrics for measuring homophily have been used in the literature, however, we show that all of them have critical drawbacks preventing comparison of homophily levels between different datasets. We formalize desirable properties for a proper homophily measure and show how existing literature on the properties of classification performance metrics can be linked to our problem. In doing so we find a measure that we call adjusted homophily that satisfies more desirable properties than existing homophily measures. Interestingly, this measure is related to two classification performance metrics - Cohen's Kappa and Matthews correlation coefficient. Then, we go beyond the homophily-heterophily dichotomy and propose a new property that we call label informativeness (LI) that characterizes how much information a neighbor's label provides about a node's label. We theoretically show that LI is comparable across datasets with different numbers of classes and class size balance. Through a series of experiments we show that LI is a better predictor of the performance of GNNs on a dataset than homophily. We show that LI explains why GNNs can sometimes perform well on heterophilous datasets - a phenomenon recently observed in the literature.

Revisiting Pretraining Objectives for Tabular Deep Learning

Recent deep learning models for tabular data currently compete with the traditional ML models based on decision trees (GBDT). Unlike GBDT, deep models can additionally benefit from pretraining, which is a workhorse of DL for vision and NLP. For tabular problems, several pretraining methods were proposed, but it is not entirely clear if pretraining provides consistent noticeable improvements and what method should be used, since the methods are often not compared to each other or comparison is limited to the simplest MLP architectures. In this work, we aim to identify the best practices to pretrain tabular DL models that can be universally applied to different datasets and architectures. Among our findings, we show that using the object target labels during the pretraining stage is beneficial for the downstream performance and advocate several target-aware pretraining objectives. Overall, our experiments demonstrate that properly performed pretraining significantly increases the performance of tabular DL models, which often leads to their superiority over GBDTs.

Results of the NeurIPS'21 Challenge on Billion-Scale Approximate Nearest Neighbor Search

Despite the broad range of algorithms for Approximate Nearest Neighbor Search, most empirical evaluations of algorithms have focused on smaller datasets, typically of 1 million points~\citep{Benchmark}. However, deploying recent advances in embedding based techniques for search, recommendation and ranking at scale require ANNS indices at billion, trillion or larger scale. Barring a few recent papers, there is limited consensus on which algorithms are effective at this scale vis-\`a-vis their hardware cost. This competition compares ANNS algorithms at billion-scale by hardware cost, accuracy and performance. We set up an open source evaluation framework and leaderboards for both standardized and specialized hardware. The competition involves three tracks. The standard hardware track T1 evaluates algorithms on an Azure VM with limited DRAM, often the bottleneck in serving billion-scale indices, where the embedding data can be hundreds of GigaBytes in size. It uses FAISS~\citep{Faiss17} as the baseline. The standard hardware track T2 additional allows inexpensive SSDs in addition to the limited DRAM and uses DiskANN~\citep{DiskANN19} as the baseline. The specialized hardware track T3 allows any hardware configuration, and again uses FAISS as the baseline. We compiled six diverse billion-scale datasets, four newly released for this competition, that span a variety of modalities, data types, dimensions, deep learning models, distance functions and sources. The outcome of the competition was ranked leaderboards of algorithms in each track based on recall at a query throughput threshold. Additionally, for track T3, separate leaderboards were created based on recall as well as cost-normalized and power-normalized query throughput.

On Embeddings for Numerical Features in Tabular Deep Learning

Recently, Transformer-like deep architectures have shown strong performance on tabular data problems. Unlike traditional models, e.g., MLP, these architectures map scalar values of numerical features to high-dimensional embeddings before mixing them in the main backbone. In this work, we argue that embeddings for numerical features are an underexplored degree of freedom in tabular DL, which allows constructing more powerful DL models and competing with GBDT on some traditionally GBDT-friendly benchmarks. We start by describing two conceptually different approaches to building embedding modules: the first one is based on a piecewise linear encoding of scalar values, and the second one utilizes periodic activations. Then, we empirically demonstrate that these two approaches can lead to significant performance boosts compared to the embeddings based on conventional blocks such as linear layers and ReLU activations. Importantly, we also show that embedding numerical features is beneficial for many backbones, not only for Transformers. Specifically, after proper embeddings, simple MLP-like models can perform on par with the attention-based architectures. Overall, we highlight embeddings for numerical features as an important design aspect with good potential for further improvements in tabular DL.

When, Why, and Which Pretrained GANs Are Useful?

The literature has proposed several methods to finetune pretrained GANs on new datasets, which typically results in higher performance compared to training from scratch, especially in the limited-data regime. However, despite the apparent empirical benefits of GAN pretraining, its inner mechanisms were not analyzed in-depth, and understanding of its role is not entirely clear. Moreover, the essential practical details, e.g., selecting a proper pretrained GAN checkpoint, currently do not have rigorous grounding and are typically determined by trial and error. This work aims to dissect the process of GAN finetuning. First, we show that initializing the GAN training process by a pretrained checkpoint primarily affects the model's coverage rather than the fidelity of individual samples. Second, we explicitly describe how pretrained generators and discriminators contribute to the finetuning process and explain the previous evidence on the importance of pretraining both of them. Finally, as an immediate practical benefit of our analysis, we describe a simple recipe to choose an appropriate GAN checkpoint that is the most suitable for finetuning to a particular target task. Importantly, for most of the target tasks, Imagenet-pretrained GAN, despite having poor visual quality, appears to be an excellent starting point for finetuning, resembling the typical pretraining scenario of discriminative computer vision models.

Label-Efficient Semantic Segmentation with Diffusion Models

Denoising diffusion probabilistic models have recently received much research attention since they outperform alternative approaches, such as GANs, and currently provide state-of-the-art generative performance. The superior performance of diffusion models has made them an appealing tool in several applications, including inpainting, super-resolution, and semantic editing. In this paper, we demonstrate that diffusion models can also serve as an instrument for semantic segmentation, especially in the setup when labeled data is scarce. In particular, for several pretrained diffusion models, we investigate the intermediate activations from the networks that perform the Markov step of the reverse diffusion process. We show that these activations effectively capture the semantic information from an input image and appear to be excellent pixel-level representations for the segmentation problem. Based on these observations, we describe a simple segmentation method, which can work even if only a few training images are provided. Our approach significantly outperforms the existing alternatives on several datasets for the same amount of human supervision.