- ICML, 2023
Denoising diffusion probabilistic models are becoming the leading generative modeling paradigm for many important data modalities. Being the most prevalent in the computer vision community, diffusion models have 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 data points 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 a completely different nature, i.e., some of them can be continuous and some 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 feature types. 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.
- ICLR, 2023
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 datasets 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
- NeurIPS, 2022
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 gradient boosted decision trees (GBDT) on some GBDT-friendly benchmarks (that is, where GBDT outperforms conventional DL models). 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.
- April 26, 2021Research
A graph dataset is called heterophilous if nodes prefer to connect to other nodes that are not similar to them. For example, in financial transaction networks, fraudsters often perform transactions with non-fraudulent users, and in dating networks, most connections are between people of opposite genders. Learning under heterophily is an important subfield of graph ML. Thus, having diverse and reliable benchmarks is essential.
We propose a benchmark of five diverse heterophilous graphs that come from different domains and exhibit a variety of structural properties. Our benchmark includes a word dependency graph Roman-empire, a product co-purchasing network Amazon-ratings, a synthetic graph emulating the minesweeper game Minesweeper, a crowdsourcing platform worker network Tolokers, and a question-answering website interaction network Questions.