Simulating Weighted Automata over Sequences and Trees with Transformers

Transformers are ubiquitous models in the natural language processing (NLP) community and have shown impressive empirical successes in the past few years. However, little is understood about how they reason and the limits of their computational capabilities. These models do not process data sequentially, and yet outperform sequential neural models such as RNNs. Recent work has shown that these models can compactly simulate the sequential reasoning abilities of deterministic finite automata (DFAs). This leads to the following question: can transformers simulate the reasoning of more complex finite state machines? In this work, we show that transformers can simulate weighted finite automata (WFAs), a class of models which subsumes DFAs, as well as weighted tree automata (WTA), a generalization of weighted automata to tree structured inputs. We prove these claims formally and provide upper bounds on the sizes of the transformer models needed as a function of the number of states the target automata. Empirically, we perform synthetic experiments showing that transformers are able to learn these compact solutions via standard gradient-based training.

Generative Learning of Continuous Data by Tensor Networks

Beyond their origin in modeling many-body quantum systems, tensor networks have emerged as a promising class of models for solving machine learning problems, notably in unsupervised generative learning. While possessing many desirable features arising from their quantum-inspired nature, tensor network generative models have previously been largely restricted to binary or categorical data, limiting their utility in real-world modeling problems. We overcome this by introducing a new family of tensor network generative models for continuous data, which are capable of learning from distributions containing continuous random variables. We develop our method in the setting of matrix product states, first deriving a universal expressivity theorem proving the ability of this model family to approximate any reasonably smooth probability density function with arbitrary precision. We then benchmark the performance of this model on several synthetic and real-world datasets, finding that the model learns and generalizes well on distributions of continuous and discrete variables. We develop methods for modeling different data domains, and introduce a trainable compression layer which is found to increase model performance given limited memory or computational resources. Overall, our methods give important theoretical and empirical evidence of the efficacy of quantum-inspired methods for the rapidly growing field of generative learning.

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks.

Temporal Graph Benchmark for Machine Learning on Temporal Graphs

We present the Temporal Graph Benchmark (TGB), a collection of challenging and diverse benchmark datasets for realistic, reproducible, and robust evaluation of machine learning models on temporal graphs. TGB datasets are of large scale, spanning years in duration, incorporate both node and edge-level prediction tasks and cover a diverse set of domains including social, trade, transaction, and transportation networks. For both tasks, we design evaluation protocols based on realistic use-cases. We extensively benchmark each dataset and find that the performance of common models can vary drastically across datasets. In addition, on dynamic node property prediction tasks, we show that simple methods often achieve superior performance compared to existing temporal graph models. We believe that these findings open up opportunities for future research on temporal graphs. Finally, TGB provides an automated machine learning pipeline for reproducible and accessible temporal graph research, including data loading, experiment setup and performance evaluation. TGB will be maintained and updated on a regular basis and welcomes community feedback. TGB datasets, data loaders, example codes, evaluation setup, and leaderboards are publicly available at https://tgb.complexdatalab.com/ .

Fast and Attributed Change Detection on Dynamic Graphs with Density of States

How can we detect traffic disturbances from international flight transportation logs or changes to collaboration dynamics in academic networks? These problems can be formulated as detecting anomalous change points in a dynamic graph. Current solutions do not scale well to large real-world graphs, lack robustness to large amounts of node additions/deletions, and overlook changes in node attributes. To address these limitations, we propose a novel spectral method: Scalable Change Point Detection (SCPD). SCPD generates an embedding for each graph snapshot by efficiently approximating the distribution of the Laplacian spectrum at each step. SCPD can also capture shifts in node attributes by tracking correlations between attributes and eigenvectors. Through extensive experiments using synthetic and real-world data, we show that SCPD (a) achieves state-of-the art performance, (b) is significantly faster than the state-of-the-art methods and can easily process millions of edges in a few CPU minutes, (c) can effectively tackle a large quantity of node attributes, additions or deletions and (d) discovers interesting events in large real-world graphs. The code is publicly available at https://github.com/shenyangHuang/SCPD.git

Laplacian Change Point Detection for Single and Multi-view Dynamic Graphs

Dynamic graphs are rich data structures that are used to model complex relationships between entities over time. In particular, anomaly detection in temporal graphs is crucial for many real world applications such as intrusion identification in network systems, detection of ecosystem disturbances and detection of epidemic outbreaks. In this paper, we focus on change point detection in dynamic graphs and address three main challenges associated with this problem: i). how to compare graph snapshots across time, ii). how to capture temporal dependencies, and iii). how to combine different views of a temporal graph. To solve the above challenges, we first propose Laplacian Anomaly Detection (LAD) which uses the spectrum of graph Laplacian as the low dimensional embedding of the graph structure at each snapshot. LAD explicitly models short term and long term dependencies by applying two sliding windows. Next, we propose MultiLAD, a simple and effective generalization of LAD to multi-view graphs. MultiLAD provides the first change point detection method for multi-view dynamic graphs. It aggregates the singular values of the normalized graph Laplacian from different views through the scalar power mean operation. Through extensive synthetic experiments, we show that i). LAD and MultiLAD are accurate and outperforms state-of-the-art baselines and their multi-view extensions by a large margin, ii). MultiLAD's advantage over contenders significantly increases when additional views are available, and iii). MultiLAD is highly robust to noise from individual views. In five real world dynamic graphs, we demonstrate that LAD and MultiLAD identify significant events as top anomalies such as the implementation of government COVID-19 interventions which impacted the population mobility in multi-view traffic networks.

Spectral Regularization: an Inductive Bias for Sequence Modeling

Various forms of regularization in learning tasks strive for different notions of simplicity. This paper presents a spectral regularization technique, which attaches a unique inductive bias to sequence modeling based on an intuitive concept of simplicity defined in the Chomsky hierarchy. From fundamental connections between Hankel matrices and regular grammars, we propose to use the trace norm of the Hankel matrix, the tightest convex relaxation of its rank, as the spectral regularizer. To cope with the fact that the Hankel matrix is bi-infinite, we propose an unbiased stochastic estimator for its trace norm. Ultimately, we demonstrate experimental results on Tomita grammars, which exhibit the potential benefits of spectral regularization and validate the proposed stochastic estimator.

Sequential Density Estimation via NCWFAs Sequential Density Estimation via Nonlinear Continuous Weighted Finite Automata

Weighted finite automata (WFAs) have been widely applied in many fields. One of the classic problems for WFAs is probability distribution estimation over sequences of discrete symbols. Although WFAs have been extended to deal with continuous input data, namely continuous WFAs (CWFAs), it is still unclear how to approximate density functions over sequences of continuous random variables using WFA-based models, due to the limitation on the expressiveness of the model as well as the tractability of approximating density functions via CWFAs. In this paper, we propose a nonlinear extension to the CWFA model to first improve its expressiveness, we refer to it as the nonlinear continuous WFAs (NCWFAs). Then we leverage the so-called RNADE method, which is a well-known density estimator based on neural networks, and propose the RNADE-NCWFA model. The RNADE-NCWFA model computes a density function by design. We show that this model is strictly more expressive than the Gaussian HMM model, which CWFA cannot approximate. Empirically, we conduct a synthetic experiment using Gaussian HMM generated data. We focus on evaluating the model's ability to estimate densities for sequences of varying lengths (longer length than the training data). We observe that our model performs the best among the compared baseline methods.