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Mark Coates

Publications and source records attributed to Mark Coates.

At least 55 records · Page 3Linked to original sources
arXiv2024

CKGConv: General Graph Convolution with Continuous Kernels

The existing definitions of graph convolution, either from spatial or spectral perspectives, are inflexible and not unified. Defining a general convolution operator in the graph domain is challenging due to the lack of canonical coordinates, the presence of irregular structures, and the properties of graph symmetries. In this work, we propose a novel and general graph convolution framework by parameterizing the kernels as continuous functions of pseudo-coordinates derived via graph positional encoding. We name this Continuous Kernel Graph Convolution (CKGConv). Theoretically, we demonstrate that CKGConv is flexible and expressive. CKGConv encompasses many existing graph convolutions, and exhibits a stronger expressiveness, as powerful as graph transformers in terms of distinguishing non-isomorphic graphs. Empirically, we show that CKGConv-based Networks outperform existing graph convolutional networks and perform comparably to the best graph transformers across a variety of graph datasets. The code and models are publicly available at https://github.com/networkslab/CKGConv.

cs.LG↗
arXiv2024

GraSS: Combining Graph Neural Networks with Expert Knowledge for SAT Solver Selection

Boolean satisfiability (SAT) problems are routinely solved by SAT solvers in real-life applications, yet solving time can vary drastically between solvers for the same instance. This has motivated research into machine learning models that can predict, for a given SAT instance, which solver to select among several options. Existing SAT solver selection methods all rely on some hand-picked instance features, which are costly to compute and ignore the structural information in SAT graphs. In this paper we present GraSS, a novel approach for automatic SAT solver selection based on tripartite graph representations of instances and a heterogeneous graph neural network (GNN) model. While GNNs have been previously adopted in other SAT-related tasks, they do not incorporate any domain-specific knowledge and ignore the runtime variation introduced by different clause orders. We enrich the graph representation with domain-specific decisions, such as novel node feature design, positional encodings for clauses in the graph, a GNN architecture tailored to our tripartite graphs and a runtime-sensitive loss function. Through extensive experiments, we demonstrate that this combination of raw representations and domain-specific choices leads to improvements in runtime for a pool of seven state-of-the-art solvers on both an industrial circuit design benchmark, and on instances from the 20-year Anniversary Track of the 2022 SAT Competition.

cs.LG↗
arXiv2024

Jointly-Learned Exit and Inference for a Dynamic Neural Network : JEI-DNN

Large pretrained models, coupled with fine-tuning, are slowly becoming established as the dominant architecture in machine learning. Even though these models offer impressive performance, their practical application is often limited by the prohibitive amount of resources required for every inference. Early-exiting dynamic neural networks (EDNN) circumvent this issue by allowing a model to make some of its predictions from intermediate layers (i.e., early-exit). Training an EDNN architecture is challenging as it consists of two intertwined components: the gating mechanism (GM) that controls early-exiting decisions and the intermediate inference modules (IMs) that perform inference from intermediate representations. As a result, most existing approaches rely on thresholding confidence metrics for the gating mechanism and strive to improve the underlying backbone network and the inference modules. Although successful, this approach has two fundamental shortcomings: 1) the GMs and the IMs are decoupled during training, leading to a train-test mismatch; and 2) the thresholding gating mechanism introduces a positive bias into the predictive probabilities, making it difficult to readily extract uncertainty information. We propose a novel architecture that connects these two modules. This leads to significant performance improvements on classification datasets and enables better uncertainty characterization capabilities.

cs.LG↗
arXiv2024

Multi-resolution Time-Series Transformer for Long-term Forecasting

The performance of transformers for time-series forecasting has improved significantly. Recent architectures learn complex temporal patterns by segmenting a time-series into patches and using the patches as tokens. The patch size controls the ability of transformers to learn the temporal patterns at different frequencies: shorter patches are effective for learning localized, high-frequency patterns, whereas mining long-term seasonalities and trends requires longer patches. Inspired by this observation, we propose a novel framework, Multi-resolution Time-Series Transformer (MTST), which consists of a multi-branch architecture for simultaneous modeling of diverse temporal patterns at different resolutions. In contrast to many existing time-series transformers, we employ relative positional encoding, which is better suited for extracting periodic components at different scales. Extensive experiments on several real-world datasets demonstrate the effectiveness of MTST in comparison to state-of-the-art forecasting techniques.

cs.LG↗
arXiv2024

DyG2Vec: Efficient Representation Learning for Dynamic Graphs

Temporal graph neural networks have shown promising results in learning inductive representations by automatically extracting temporal patterns. However, previous works often rely on complex memory modules or inefficient random walk methods to construct temporal representations. To address these limitations, we present an efficient yet effective attention-based encoder that leverages temporal edge encodings and window-based subgraph sampling to generate task-agnostic embeddings. Moreover, we propose a joint-embedding architecture using non-contrastive SSL to learn rich temporal embeddings without labels. Experimental results on 7 benchmark datasets indicate that on average, our model outperforms SoTA baselines on the future link prediction task by 4.23% for the transductive setting and 3.30% for the inductive setting while only requiring 5-10x less training/inference time. Lastly, different aspects of the proposed framework are investigated through experimental analysis and ablation studies. The code is publicly available at https://github.com/huawei-noah/noah-research/tree/master/graph_atlas.

cs.LG↗
arXiv2023

Population Monte Carlo with Normalizing Flow

Adaptive importance sampling (AIS) methods provide a useful alternative to Markov Chain Monte Carlo (MCMC) algorithms for performing inference of intractable distributions. Population Monte Carlo (PMC) algorithms constitute a family of AIS approaches which adapt the proposal distributions iteratively to improve the approximation of the target distribution. Recent work in this area primarily focuses on ameliorating the proposal adaptation procedure for high-dimensional applications. However, most of the AIS algorithms use simple proposal distributions for sampling, which might be inadequate in exploring target distributions with intricate geometries. In this work, we construct expressive proposal distributions in the AIS framework using normalizing flow, an appealing approach for modeling complex distributions. We use an iterative parameter update rule to enhance the approximation of the target distribution. Numerical experiments show that in high-dimensional settings, the proposed algorithm offers significantly improved performance compared to the existing techniques.

stat.ME↗
arXiv2023

Substituting Data Annotation with Balanced Updates and Collective Loss in Multi-label Text Classification

Multi-label text classification (MLTC) is the task of assigning multiple labels to a given text, and has a wide range of application domains. Most existing approaches require an enormous amount of annotated data to learn a classifier and/or a set of well-defined constraints on the label space structure, such as hierarchical relations which may be complicated to provide as the number of labels increases. In this paper, we study the MLTC problem in annotation-free and scarce-annotation settings in which the magnitude of available supervision signals is linear to the number of labels. Our method follows three steps, (1) mapping input text into a set of preliminary label likelihoods by natural language inference using a pre-trained language model, (2) calculating a signed label dependency graph by label descriptions, and (3) updating the preliminary label likelihoods with message passing along the label dependency graph, driven with a collective loss function that injects the information of expected label frequency and average multi-label cardinality of predictions. The experiments show that the proposed framework achieves effective performance under low supervision settings with almost imperceptible computational and memory overheads added to the usage of pre-trained language model outperforming its initial performance by 70\% in terms of example-based F1 score.

cs.CL↗
arXiv2023

Graph Inductive Biases in Transformers without Message Passing

Transformers for graph data are increasingly widely studied and successful in numerous learning tasks. Graph inductive biases are crucial for Graph Transformers, and previous works incorporate them using message-passing modules and/or positional encodings. However, Graph Transformers that use message-passing inherit known issues of message-passing, and differ significantly from Transformers used in other domains, thus making transfer of research advances more difficult. On the other hand, Graph Transformers without message-passing often perform poorly on smaller datasets, where inductive biases are more crucial. To bridge this gap, we propose the Graph Inductive bias Transformer (GRIT) -- a new Graph Transformer that incorporates graph inductive biases without using message passing. GRIT is based on several architectural changes that are each theoretically and empirically justified, including: learned relative positional encodings initialized with random walk probabilities, a flexible attention mechanism that updates node and node-pair representations, and injection of degree information in each layer. We prove that GRIT is expressive -- it can express shortest path distances and various graph propagation matrices. GRIT achieves state-of-the-art empirical performance across a variety of graph datasets, thus showing the power that Graph Transformers without message-passing can deliver.

cs.LG↗
arXiv2023

Structure Aware Incremental Learning with Personalized Imitation Weights for Recommender Systems

Recommender systems now consume large-scale data and play a significant role in improving user experience. Graph Neural Networks (GNNs) have emerged as one of the most effective recommender system models because they model the rich relational information. The ever-growing volume of data can make training GNNs prohibitively expensive. To address this, previous attempts propose to train the GNN models incrementally as new data blocks arrive. Feature and structure knowledge distillation techniques have been explored to allow the GNN model to train in a fast incremental fashion while alleviating the catastrophic forgetting problem. However, preserving the same amount of the historical information for all users is sub-optimal since it fails to take into account the dynamics of each user's change of preferences. For the users whose interests shift substantially, retaining too much of the old knowledge can overly constrain the model, preventing it from quickly adapting to the users' novel interests. In contrast, for users who have static preferences, model performance can benefit greatly from preserving as much of the user's long-term preferences as possible. In this work, we propose a novel training strategy that adaptively learns personalized imitation weights for each user to balance the contribution from the recent data and the amount of knowledge to be distilled from previous time periods. We demonstrate the effectiveness of learning imitation weights via a comparison on five diverse datasets for three state-of-art structure distillation based recommender systems. The performance shows consistent improvement over competitive incremental learning techninques.

cs.IR↗
arXiv2023

Bidirectional Learning for Offline Model-based Biological Sequence Design

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module \textit{Adaptive}-$η$, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~\href{https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md}{here.}

cs.CE↗
arXiv2023

Diffusing Gaussian Mixtures for Generating Categorical Data

Learning a categorical distribution comes with its own set of challenges. A successful approach taken by state-of-the-art works is to cast the problem in a continuous domain to take advantage of the impressive performance of the generative models for continuous data. Amongst them are the recently emerging diffusion probabilistic models, which have the observed advantage of generating high-quality samples. Recent advances for categorical generative models have focused on log likelihood improvements. In this work, we propose a generative model for categorical data based on diffusion models with a focus on high-quality sample generation, and propose sampled-based evaluation methods. The efficacy of our method stems from performing diffusion in the continuous domain while having its parameterization informed by the structure of the categorical nature of the target distribution. Our method of evaluation highlights the capabilities and limitations of different generative models for generating categorical data, and includes experiments on synthetic and real-world protein datasets.

cs.LG↗
arXiv2023

Bidirectional Learning for Offline Infinite-width Model-based Optimization

In offline model-based optimization, we strive to maximize a black-box objective function by only leveraging a static dataset of designs and their scores. This problem setting arises in numerous fields including the design of materials, robots, DNA sequences, and proteins. Recent approaches train a deep neural network (DNN) on the static dataset to act as a proxy function, and then perform gradient ascent on the existing designs to obtain potentially high-scoring designs. This methodology frequently suffers from the out-of-distribution problem where the proxy function often returns poor designs. To mitigate this problem, we propose BiDirectional learning for offline Infinite-width model-based optimization (BDI). BDI consists of two mappings: the forward mapping leverages the static dataset to predict the scores of the high-scoring designs, and the backward mapping leverages the high-scoring designs to predict the scores of the static dataset. The backward mapping, neglected in previous work, can distill more information from the static dataset into the high-scoring designs, which effectively mitigates the out-of-distribution problem. For a finite-width DNN model, the loss function of the backward mapping is intractable and only has an approximate form, which leads to a significant deterioration of the design quality. We thus adopt an infinite-width DNN model, and propose to employ the corresponding neural tangent kernel to yield a closed-form loss for more accurate design updates. Experiments on various tasks verify the effectiveness of BDI. The code is available at https://github.com/GGchen1997/BDI.

cs.CE↗
arXiv2023

Neighbor Auto-Grouping Graph Neural Networks for Handover Parameter Configuration in Cellular Network

The mobile communication enabled by cellular networks is the one of the main foundations of our modern society. Optimizing the performance of cellular networks and providing massive connectivity with improved coverage and user experience has a considerable social and economic impact on our daily life. This performance relies heavily on the configuration of the network parameters. However, with the massive increase in both the size and complexity of cellular networks, network management, especially parameter configuration, is becoming complicated. The current practice, which relies largely on experts' prior knowledge, is not adequate and will require lots of domain experts and high maintenance costs. In this work, we propose a learning-based framework for handover parameter configuration. The key challenge, in this case, is to tackle the complicated dependencies between neighboring cells and jointly optimize the whole network. Our framework addresses this challenge in two ways. First, we introduce a novel approach to imitate how the network responds to different network states and parameter values, called auto-grouping graph convolutional network (AG-GCN). During the parameter configuration stage, instead of solving the global optimization problem, we design a local multi-objective optimization strategy where each cell considers several local performance metrics to balance its own performance and its neighbors. We evaluate our proposed algorithm via a simulator constructed using real network data. We demonstrate that the handover parameters our model can find, achieve better average network throughput compared to those recommended by experts as well as alternative baselines, which can bring better network quality and stability. It has the potential to massively reduce costs arising from human expert intervention and maintenance.

cs.NI↗
arXiv2023

Spectral Augmentations for Graph Contrastive Learning

Contrastive learning has emerged as a premier method for learning representations with or without supervision. Recent studies have shown its utility in graph representation learning for pre-training. Despite successes, the understanding of how to design effective graph augmentations that can capture structural properties common to many different types of downstream graphs remains incomplete. We propose a set of well-motivated graph transformation operations derived via graph spectral analysis to provide a bank of candidates when constructing augmentations for a graph contrastive objective, enabling contrastive learning to capture useful structural representation from pre-training graph datasets. We first present a spectral graph cropping augmentation that involves filtering nodes by applying thresholds to the eigenvalues of the leading Laplacian eigenvectors. Our second novel augmentation reorders the graph frequency components in a structural Laplacian-derived position graph embedding. Further, we introduce a method that leads to improved views of local subgraphs by performing alignment via global random walk embeddings. Our experimental results indicate consistent improvements in out-of-domain graph data transfer compared to state-of-the-art graph contrastive learning methods, shedding light on how to design a graph learner that is able to learn structural properties common to diverse graph types.

cs.LG↗
arXiv2022

Adapting Triplet Importance of Implicit Feedback for Personalized Recommendation

Implicit feedback is frequently used for developing personalized recommendation services due to its ubiquity and accessibility in real-world systems. In order to effectively utilize such information, most research adopts the pairwise ranking method on constructed training triplets (user, positive item, negative item) and aims to distinguish between positive items and negative items for each user. However, most of these methods treat all the training triplets equally, which ignores the subtle difference between different positive or negative items. On the other hand, even though some other works make use of the auxiliary information (e.g., dwell time) of user behaviors to capture this subtle difference, such auxiliary information is hard to obtain. To mitigate the aforementioned problems, we propose a novel training framework named Triplet Importance Learning (TIL), which adaptively learns the importance score of training triplets. We devise two strategies for the importance score generation and formulate the whole procedure as a bilevel optimization, which does not require any rule-based design. We integrate the proposed training procedure with several Matrix Factorization (MF)- and Graph Neural Network (GNN)-based recommendation models, demonstrating the compatibility of our framework. Via a comparison using three real-world datasets with many state-of-the-art methods, we show that our proposed method outperforms the best existing models by 3-21\% in terms of Recall@k for the top-k recommendation.

cs.IR↗
arXiv2022

Intent-aware Multi-source Contrastive Alignment for Tag-enhanced Recommendation

To offer accurate and diverse recommendation services, recent methods use auxiliary information to foster the learning process of user and item representations. Many SOTA methods fuse different sources of information (user, item, knowledge graph, tags, etc.) into a graph and use Graph Neural Networks to introduce the auxiliary information through the message passing paradigm. In this work, we seek an alternative framework that is light and effective through self-supervised learning across different sources of information, particularly for the commonly accessible item tag information. We use a self-supervision signal to pair users with the auxiliary information associated with the items they have interacted with before. To achieve the pairing, we create a proxy training task. For a given item, the model predicts the correct pairing between the representations obtained from the users that have interacted with this item and the assigned tags. This design provides an efficient solution, using the auxiliary information directly to enhance the quality of user and item embeddings. User behavior in recommendation systems is driven by the complex interactions of many factors behind the decision-making processes. To make the pairing process more fine-grained and avoid embedding collapse, we propose an intent-aware self-supervised pairing process where we split the user embeddings into multiple sub-embedding vectors. Each sub-embedding vector captures a specific user intent via self-supervised alignment with a particular cluster of tags. We integrate our designed framework with various recommendation models, demonstrating its flexibility and compatibility. Through comparison with numerous SOTA methods on seven real-world datasets, we show that our method can achieve better performance while requiring less training time. This indicates the potential of applying our approach on web-scale datasets.

cs.IR↗
arXiv2022

Evaluation of Categorical Generative Models -- Bridging the Gap Between Real and Synthetic Data

The machine learning community has mainly relied on real data to benchmark algorithms as it provides compelling evidence of model applicability. Evaluation on synthetic datasets can be a powerful tool to provide a better understanding of a model's strengths, weaknesses, and overall capabilities. Gaining these insights can be particularly important for generative modeling as the target quantity is completely unknown. Multiple issues related to the evaluation of generative models have been reported in the literature. We argue those problems can be avoided by an evaluation based on ground truth. General criticisms of synthetic experiments are that they are too simplified and not representative of practical scenarios. As such, our experimental setting is tailored to a realistic generative task. We focus on categorical data and introduce an appropriately scalable evaluation method. Our method involves tasking a generative model to learn a distribution in a high-dimensional setting. We then successively bin the large space to obtain smaller probability spaces where meaningful statistical tests can be applied. We consider increasingly large probability spaces, which correspond to increasingly difficult modeling tasks and compare the generative models based on the highest task difficulty they can reach before being detected as being too far from the ground truth. We validate our evaluation procedure with synthetic experiments on both synthetic generative models and current state-of-the-art categorical generative models.

cs.LG↗
arXiv2022

Contrastive Learning for Time Series on Dynamic Graphs

There have been several recent efforts towards developing representations for multivariate time-series in an unsupervised learning framework. Such representations can prove beneficial in tasks such as activity recognition, health monitoring, and anomaly detection. In this paper, we consider a setting where we observe time-series at each node in a dynamic graph. We propose a framework called GraphTNC for unsupervised learning of joint representations of the graph and the time-series. Our approach employs a contrastive learning strategy. Based on an assumption that the time-series and graph evolution dynamics are piecewise smooth, we identify local windows of time where the signals exhibit approximate stationarity. We then train an encoding that allows the distribution of signals within a neighborhood to be distinguished from the distribution of non-neighboring signals. We first demonstrate the performance of our proposed framework using synthetic data, and subsequently we show that it can prove beneficial for the classification task with real-world datasets.

cs.LG↗