Learning Graph Quantized Tokenizers for Transformers

Transformers serve as the backbone architectures of Foundational Models, where a domain-specific tokenizer helps them adapt to various domains. Graph Transformers (GTs) have recently emerged as a leading model in geometric deep learning, outperforming Graph Neural Networks (GNNs) in various graph learning tasks. However, the development of tokenizers for graphs has lagged behind other modalities, with existing approaches relying on heuristics or GNNs co-trained with Transformers. To address this, we introduce GQT (\textbf{G}raph \textbf{Q}uantized \textbf{T}okenizer), which decouples tokenizer training from Transformer training by leveraging multi-task graph self-supervised learning, yielding robust and generalizable graph tokens. Furthermore, the GQT utilizes Residual Vector Quantization (RVQ) to learn hierarchical discrete tokens, resulting in significantly reduced memory requirements and improved generalization capabilities. By combining the GQT with token modulation, a Transformer encoder achieves state-of-the-art performance on 16 out of 18 benchmarks, including large-scale homophilic and heterophilic datasets. The code is available at: https://github.com/limei0307/graph-tokenizer

A Scalable and Effective Alternative to Graph Transformers

Graph Neural Networks (GNNs) have shown impressive performance in graph representation learning, but they face challenges in capturing long-range dependencies due to their limited expressive power. To address this, Graph Transformers (GTs) were introduced, utilizing self-attention mechanism to effectively model pairwise node relationships. Despite their advantages, GTs suffer from quadratic complexity w.r.t. the number of nodes in the graph, hindering their applicability to large graphs. In this work, we present Graph-Enhanced Contextual Operator (GECO), a scalable and effective alternative to GTs that leverages neighborhood propagation and global convolutions to effectively capture local and global dependencies in quasilinear time. Our study on synthetic datasets reveals that GECO reaches 169x speedup on a graph with 2M nodes w.r.t. optimized attention. Further evaluations on diverse range of benchmarks showcase that GECO scales to large graphs where traditional GTs often face memory and time limitations. Notably, GECO consistently achieves comparable or superior quality compared to baselines, improving the SOTA up to 4.5%, and offering a scalable and effective solution for large-scale graph learning.

VCR-Graphormer: A Mini-batch Graph Transformer via Virtual Connections

Graph transformer has been proven as an effective graph learning method for its adoption of attention mechanism that is capable of capturing expressive representations from complex topological and feature information of graphs. Graph transformer conventionally performs dense attention (or global attention) for every pair of nodes to learn node representation vectors, resulting in quadratic computational costs that are unaffordable for large-scale graph data. Therefore, mini-batch training for graph transformers is a promising direction, but limited samples in each mini-batch can not support effective dense attention to encode informative representations. Facing this bottleneck, (1) we start by assigning each node a token list that is sampled by personalized PageRank (PPR) and then apply standard multi-head self-attention only on this list to compute its node representations. This PPR tokenization method decouples model training from complex graph topological information and makes heavy feature engineering offline and independent, such that mini-batch training of graph transformers is possible by loading each node's token list in batches. We further prove this PPR tokenization is viable as a graph convolution network with a fixed polynomial filter and jumping knowledge. However, only using personalized PageRank may limit information carried by a token list, which could not support different graph inductive biases for model training. To this end, (2) we rewire graphs by introducing multiple types of virtual connections through structure- and content-based super nodes that enable PPR tokenization to encode local and global contexts, long-range interaction, and heterophilous information into each node's token list, and then formalize our Virtual Connection Ranking based Graph Transformer (VCR-Graphormer).

A Bi-Level Framework for Learning to Solve Combinatorial Optimization on Graphs

Combinatorial Optimization (CO) has been a long-standing challenging research topic featured by its NP-hard nature. Traditionally such problems are approximately solved with heuristic algorithms which are usually fast but may sacrifice the solution quality. Currently, machine learning for combinatorial optimization (MLCO) has become a trending research topic, but most existing MLCO methods treat CO as a single-level optimization by directly learning the end-to-end solutions, which are hard to scale up and mostly limited by the capacity of ML models given the high complexity of CO. In this paper, we propose a hybrid approach to combine the best of the two worlds, in which a bi-level framework is developed with an upper-level learning method to optimize the graph (e.g. add, delete or modify edges in a graph), fused with a lower-level heuristic algorithm solving on the optimized graph. Such a bi-level approach simplifies the learning on the original hard CO and can effectively mitigate the demand for model capacity. The experiments and results on several popular CO problems like Directed Acyclic Graph scheduling, Graph Edit Distance and Hamiltonian Cycle Problem show its effectiveness over manually designed heuristics and single-level learning methods.

Learning to Schedule DAG Tasks

Scheduling computational tasks represented by directed acyclic graphs (DAGs) is challenging because of its complexity. Conventional scheduling algorithms rely heavily on simple heuristics such as shortest job first (SJF) and critical path (CP), and are often lacking in scheduling quality. In this paper, we present a novel learning-based approach to scheduling DAG tasks. The algorithm employs a reinforcement learning agent to iteratively add directed edges to the DAG, one at a time, to enforce ordering (i.e., priorities of execution and resource allocation) of "tricky" job nodes. By doing so, the original DAG scheduling problem is dramatically reduced to a much simpler proxy problem, on which heuristic scheduling algorithms such as SJF and CP can be efficiently improved. Our approach can be easily applied to any existing heuristic scheduling algorithms. On the benchmark dataset of TPC-H, we show that our learning based approach can significantly improve over popular heuristic algorithms and consistently achieves the best performance among several methods under a variety of settings.

Variational Optimization for the Submodular Maximum Coverage Problem

We examine the \emph{submodular maximum coverage problem} (SMCP), which is related to a wide range of applications. We provide the first variational approximation for this problem based on the Nemhauser divergence, and show that it can be solved efficiently using variational optimization. The algorithm alternates between two steps: (1) an E step that estimates a variational parameter to maximize a parameterized \emph{modular} lower bound; and (2) an M step that updates the solution by solving the local approximate problem. We provide theoretical analysis on the performance of the proposed approach and its curvature-dependent approximate factor, and empirically evaluate it on a number of public data sets and several application tasks.

Solving Billion-Scale Knapsack Problems

Knapsack problems (KPs) are common in industry, but solving KPs is known to be NP-hard and has been tractable only at a relatively small scale. This paper examines KPs in a slightly generalized form and shows that they can be solved nearly optimally at scale via distributed algorithms. The proposed approach can be implemented fairly easily with off-the-shelf distributed computing frameworks (e.g. MPI, Hadoop, Spark). As an example, our implementation leads to one of the most efficient KP solvers known to date -- capable to solve KPs at an unprecedented scale (e.g., KPs with 1 billion decision variables and 1 billion constraints can be solved within 1 hour). The system has been deployed to production and called on a daily basis, yielding significant business impacts at Ant Financial.