Author name cluster

Mark Coates

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30 papers

2 author rows

TMLR Journal 2026 Journal Article

Extracting and Following Paths for Robust Relational Reasoning with Large Language Models

Ge Zhang
Mohammad Ali Alomrani
Hongjian Gu
Jiaming Zhou
Yaochen Hu
Bin Wang
Qun Liu
Mark Coates

Large language models (LLMs) possess vast semantic knowledge but often struggle with complex reasoning tasks, particularly in relational reasoning problems such as kinship or spatial reasoning. In this paper, we present Path-of-Thoughts (PoT), a novel framework for solving relation reasoning that decomposes the task into three key stages: graph extraction, path identification, and reasoning. Unlike previous approaches, PoT efficiently extracts a reasoning graph that identifies crucial entities, relations, and attributes within the context. Subsequently, PoT identifies query-relevant reasoning paths within the graph, facilitating downstream reasoning of potential answers. Experimental evaluations across four datasets of relational reasoning demonstrate that PoT surpasses state-of-the-art baselines by a significant margin (up to 21.3%) without requiring fine-tuning or extensive LLM calls. Furthermore, unlike prior neuro-symbolic methods, PoT exhibits improved resilience against LLM extraction errors and input ambiguity by leveraging the compositional nature of graphs.

NeurIPS Conference 2025 Conference Paper

C3PO: Optimized Large Language Model Cascades with Probabilistic Cost Constraints for Reasoning

Antonios Valkanas
Soumyasundar Pal
Pavel Rumiantsev
Yingxue Zhang
Mark Coates

Large language models (LLMs) have achieved impressive results on complex reasoning tasks, but their high inference cost remains a major barrier to real-world deployment. A promising solution is to use cascaded inference, where small, cheap models handle easy queries, and only the hardest examples are escalated to more powerful models. However, existing cascade methods typically rely on supervised training with labeled data, offer no theoretical generalization guarantees, and provide limited control over test-time computational cost. We introduce C3PO ( Cost Controlled Cascaded Prediction Optimization ), a self-supervised framework for optimizing LLM cascades under probabilistic cost constraints. By focusing on minimizing regret with respect to the most powerful model (MPM), C3PO avoids the need for labeled data by constructing a cascade using only unlabeled model outputs. It leverages conformal prediction to bound the probability that inference cost exceeds a user-specified budget. We provide theoretical guarantees on both cost control and generalization error, and show that our optimization procedure is effective even with small calibration sets. Empirically, C3PO achieves state-of-the-art performance across a diverse set of reasoning benchmarks including GSM8K, MATH-500, BigBench-Hard and AIME, outperforming strong LLM cascading baselines in both accuracy and cost-efficiency. Our results demonstrate that principled, label-free cascade optimization can enable scalable LLM deployment.

NeurIPS Conference 2025 Conference Paper

Is the acquisition worth the cost? Surrogate losses for Consistent Two-stage Classifiers

Florence Regol
Joseph Cotnareanu
Theodore Glavas
Mark Coates

Recent years have witnessed the emergence of a spectrum of foundation models, covering a broad range of capabilities and costs. Often, we effectively use foundation models as feature generators and train classifiers that use the outputs of these models to make decisions. In this paper, we consider an increasingly relevant setting where we have two classifier stages. The first stage has access to features $x$ and has the option to make a classification decision or defer, while incurring a cost, to a second classifier that has access to features $x$ and $z$. This is similar to the ``learning to defer'' setting, with the important difference that we train both classifiers jointly, and the second classifier has access to more information. The natural loss for this setting is an $\ell_{01c}$ loss, where a penalty is paid for incorrect classification, as in $\ell_{01}$, but an additional penalty $c$ is paid for consulting the second classifier. The $\ell_{01c}$ loss is unwieldy for training. Our primary contribution in this paper is the derivation of a hinge-based surrogate loss $\ell^c_{hinge}$ that is much more amenable to training but also satisfies the property that $\ell^c_{hinge}$-consistency implies $\ell_{01c}$-consistency.

TMLR Journal 2025 Journal Article

Personalized Negative Reservoir for Incremental Learning in Recommender Systems

Antonios Valkanas
Yuening Wang
Yingxue Zhang
Mark Coates

Recommender systems have become an integral part of online platforms. Every day the volume of training data is expanding and the number of user interactions is constantly increasing. The exploration of larger and more expressive models has become a necessary pursuit to improve user experience. However, this progression carries with it an increased computational burden. In commercial settings, once a recommendation system model has been trained and deployed it typically needs to be updated frequently as new client data arrive. Cumulatively, the mounting volume of data is guaranteed to eventually make full batch retraining of the model from scratch computationally infeasible. Naively fine-tuning solely on the new data runs into the well-documented problem of catastrophic forgetting. Despite the fact that negative sampling is a crucial part of training with implicit feedback, no specialized technique exists that is tailored to the incremental learning framework. In this work, we propose a personalized negative reservoir strategy, which is used to obtain negative samples for the standard triplet loss of graph-based recommendation systems. Our technique balances alleviation of forgetting with plasticity by encouraging the model to remember stable user preferences and selectively forget when user interests change. We derive the mathematical formulation of a negative sampler to populate and update the reservoir. We integrate our design in three SOTA and commonly used incremental recommendation models. We show that these concrete realizations of our negative reservoir framework achieve state-of-the-art results for standard benchmarks using multiple top-k evaluation metrics.

ICML Conference 2025 Conference Paper

SKOLR: Structured Koopman Operator Linear RNN for Time-Series Forecasting

Yitian Zhang
Liheng Ma
Antonios Valkanas
Boris N. Oreshkin
Mark Coates

Koopman operator theory provides a framework for nonlinear dynamical system analysis and time-series forecasting by mapping dynamics to a space of real-valued measurement functions, enabling a linear operator representation. Despite the advantage of linearity, the operator is generally infinite-dimensional. Therefore, the objective is to learn measurement functions that yield a tractable finite-dimensional Koopman operator approximation. In this work, we establish a connection between Koopman operator approximation and linear Recurrent Neural Networks (RNNs), which have recently demonstrated remarkable success in sequence modeling. We show that by considering an extended state consisting of lagged observations, we can establish an equivalence between a structured Koopman operator and linear RNN updates. Building on this connection, we present SKOLR, which integrates a learnable spectral decomposition of the input signal with a multilayer perceptron (MLP) as the measurement functions and implements a structured Koopman operator via a highly parallel linear RNN stack. Numerical experiments on various forecasting benchmarks and dynamical systems show that this streamlined, Koopman-theory-based design delivers exceptional performance. Our code is available at: https: //github. com/networkslab/SKOLR.

TMLR Journal 2025 Journal Article

Sparse Decomposition of Graph Neural Networks

Yaochen Hu
Mai Zeng
Ge Zhang
Pavel Rumiantsev
Liheng Ma
Yingxue Zhang
Mark Coates

Graph Neural Networks (GNN) exhibit superior performance in graph representation learning, but their inference cost can be high, due to an aggregation operation that can require a memory fetch for a very large number of nodes. This inference cost is the major obstacle to deploying GNN models with \emph{online prediction} to reflect the potentially dynamic node features. To address this, we propose an approach to reduce the number of nodes that are included during aggregation. We achieve this through a sparse decomposition, learning to approximate node representations using a weighted sum of linearly transformed features of a carefully selected subset of nodes within the extended neighbourhood. The approach achieves linear complexity with respect to the average node degree and the number of layers in the graph neural network. We introduce an algorithm to compute the optimal parameters for the sparse decomposition, ensuring an accurate approximation of the original GNN model, and present effective strategies to reduce the training time and improve the learning process. We demonstrate via extensive experiments that our method outperforms other baselines designed for inference speedup, achieving significant accuracy gains with comparable inference times for both node classification and spatio-temporal forecasting tasks.

TMLR Journal 2025 Journal Article

Variation Matters: from Mitigating to Embracing Zero-Shot NAS Ranking Function Variation

Pavel Rumiantsev
Mark Coates

Neural Architecture Search (NAS) is a powerful automatic alternative to manual design of a neural network. In the zero-shot version, a fast ranking function is used to compare architectures without training them. The outputs of the ranking functions often vary significantly due to different sources of randomness, including the evaluated architecture's weights' initialization or the batch of data used for calculations. A common approach to addressing the variation is to average a ranking function output over several evaluations. We propose taking into account the variation in a different manner, by viewing the ranking function output as a random variable representing a proxy performance metric. During the search process, we strive to construct a stochastic ordering of the performance metrics to determine the best architecture. Our experiments show that the proposed stochastic ordering can effectively boost performance of a search on standard benchmark search spaces.

ICML Conference 2025 Conference Paper

When to retrain a machine learning model

Florence Regol
Leo Schwinn
Kyle Sprague
Mark Coates
Thomas Markovich

A significant challenge in maintaining real-world machine learning models is responding to the continuous and unpredictable evolution of data. Most practitioners are faced with the difficult question: when should I retrain or update my machine learning model? This seemingly straightforward problem is particularly challenging for three reasons: 1) decisions must be made based on very limited information - we usually have access to only a few examples, 2) the nature, extent, and impact of the distribution shift are unknown, and 3) it involves specifying a cost ratio between retraining and poor performance, which can be hard to characterize. Existing works address certain aspects of this problem, but none offer a comprehensive solution. Distribution shift detection falls short as it cannot account for the cost trade-off; the scarcity of the data, paired with its unusual structure, makes it a poor fit for existing offline reinforcement learning methods, and the online learning formulation overlooks key practical considerations. To address this, we present a principled formulation of the retraining problem and propose an uncertainty-based method that makes decisions by continually forecasting the evolution of model performance evaluated with a bounded metric. Our experiments, addressing classification tasks, show that the method consistently outperforms existing baselines on 7 datasets. We thoroughly assess its robustness to varying cost trade-off values and mis-specified cost trade-offs.

ICML Conference 2024 Conference Paper

CKGConv: General Graph Convolution with Continuous Kernels

Liheng Ma
Soumyasundar Pal
Yitian Zhang
Jiaming Zhou
Yingxue Zhang 0001
Mark Coates

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.

TMLR Journal 2024 Journal Article

DyG2Vec: Efficient Representation Learning for Dynamic Graphs

Mohammad Alomrani
Mahdi Biparva
Yingxue Zhang
Mark Coates

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.

TMLR Journal 2024 Journal Article

Graph Knowledge Distillation to Mixture of Experts

Pavel Rumiantsev
Mark Coates

In terms of accuracy, Graph Neural Networks (GNNs) are the best architectural choice for the node classification task. Their drawback in real-world deployment is the latency that emerges from the neighbourhood processing operation. One solution to the latency issue is to perform knowledge distillation from a trained GNN to a Multi-Layer Perceptron (MLP), where the MLP processes only the features of the node being classified (and possibly some pre-computed structural information). However, the performance of such MLPs in both transductive and inductive settings remains inconsistent for existing knowledge distillation techniques. We propose to address the performance concerns by using a specially-designed student model instead of an MLP. Our model, named Routing-by-Memory (RbM), is a form of Mixture-of-Experts (MoE), with a design that enforces expert specialization. By encouraging each expert to specialize on a certain region on the hidden representation space, we demonstrate experimentally that it is possible to derive considerably more consistent performance across multiple datasets. Code available at https://github.com/Rufaim/routing-by-memory.

NeurIPS Conference 2024 Conference Paper

HardCore Generation: Generating Hard UNSAT Problems for Data Augmentation

Joseph Cotnareanu
Zhanguang Zhang
Hui-Ling Zhen
Yingxue Zhang
Mark Coates

Efficiently determining the satisfiability of a boolean equation --- known as the SAT problem for brevity --- is crucial in various industrial problems. Recently, the advent of deep learning methods has introduced significant potential for enhancing SAT solving. However, a major barrier to the advancement of this field has been the scarcity of large, realistic datasets. The majority of current public datasets are either randomly generated or extremely limited, containing only a few examples from unrelated problem families. These datasets are inadequate for meaningful training of deep learning methods. In light of this, researchers have started exploring generative techniques to create data that more accurately reflect SAT problems encountered in practical situations. These methods have so far suffered from either the inability to produce challenging SAT problems or time-scalability obstacles. In this paper we address both by identifying and manipulating the key contributors to a problem's ``hardness'', known as cores. Although some previous work has addressed cores, the time costs are unacceptably high due to the expense of traditional heuristic core detection techniques. We introduce a fast core detection procedure that uses a graph neural network. Our empirical results demonstrate that we can efficiently generate problems that remain hard to solve and retain key attributes of the original example problems. We show via experiment that the generated synthetic SAT problems can be used in a data augmentation setting to provide improved prediction of solver runtimes.

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ICML Conference 2024 Conference Paper

Interacting Diffusion Processes for Event Sequence Forecasting

Mai Zeng
Florence Regol
Mark Coates

Neural Temporal Point Processes (TPPs) have emerged as the primary framework for predicting sequences of events that occur at irregular time intervals, but their sequential nature can hamper performance for long-horizon forecasts. To address this, we introduce a novel approach that incorporates a diffusion generative model. The model facilitates sequence-to-sequence prediction, allowing multi-step predictions based on historical event sequences. In contrast to previous approaches, our model directly learns the joint probability distribution of types and inter-arrival times for multiple events. The model is composed of two diffusion processes, one for the time intervals and one for the event types. These processes interact through their respective denoising functions, which can take as input intermediate representations from both processes, allowing the model to learn complex interactions. We demonstrate that our proposal outperforms state-of-the-art baselines for long-horizon forecasting of TPPs.

ICLR Conference 2024 Conference Paper

Jointly-Learned Exit and Inference for a Dynamic Neural Network

Florence Regol
Joud Chataoui
Mark Coates

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 $\textit{every}$ 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.

ICML Conference 2023 Conference Paper

Bidirectional Learning for Offline Model-based Biological Sequence Design

Can Chen 0005
Yingxue Zhang 0001
Xue Liu 0001
Mark Coates

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 Adaptive -$\eta$, 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 at https: //github. com/GGchen1997/BIB-ICML2023-Submission.

AAAI Conference 2023 Conference Paper

Diffusing Gaussian Mixtures for Generating Categorical Data

Florence Regol
Mark Coates

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.

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ICML Conference 2023 Conference Paper

Graph Inductive Biases in Transformers without Message Passing

Liheng Ma
Chen Lin 0003
Derek Lim
Adriana Romero-Soriano
Puneet Kumar Dokania
Mark Coates
Philip H. S. Torr
Ser-Nam Lim

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.

AAAI Conference 2023 Conference Paper

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

Mehrtash Mehrabi
Walid Masoudimansour
Yingxue Zhang
Jie Chuai
Zhitang Chen
Mark Coates
Jianye Hao
Yanhui Geng

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.

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NeurIPS Conference 2023 Conference Paper

Neural Graph Generation from Graph Statistics

Kiarash Zahirnia
Yaochen Hu
Mark Coates
Oliver Schulte

We describe a new setting for learning a deep graph generative model (GGM) from aggregate graph statistics, rather than from the graph adjacency matrix. Matching the statistics of observed training graphs is the main approach for learning traditional GGMs (e. g, BTER, Chung-Lu, and Erdos-Renyi models). Privacy researchers have proposed learning from graph statistics as a way to protect privacy. We develop an architecture for training a deep GGM to match statistics while preserving local differential privacy guarantees. Empirical evaluation on 8 datasets indicates that our deep GGM model generates more realistic graphs than the traditional GGMs when both are learned from graph statistics only. We also benchmark our deep GGM trained on statistics only, against state-of-the-art deep GGM models that are trained on the entire adjacency matrix. The results show that graph statistics are often sufficient to build a competitive deep GGM that generates realistic graphs while protecting local privacy.

AAAI Conference 2023 Conference Paper

Structure Aware Incremental Learning with Personalized Imitation Weights for Recommender Systems

Yuening Wang
Yingxue Zhang
Antonios Valkanas
Ruiming Tang
Chen Ma
Jianye Hao
Mark Coates

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 techniques.

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AAAI Conference 2022 Conference Paper

Bag Graph: Multiple Instance Learning Using Bayesian Graph Neural Networks

Soumyasundar Pal
Antonios Valkanas
Florence Regol
Mark Coates

Multiple Instance Learning (MIL) is a weakly supervised learning problem where the aim is to assign labels to sets or bags of instances, as opposed to traditional supervised learning where each instance is assumed to be independent and identically distributed (i. i. d.) and is to be labeled individually. Recent work has shown promising results for neural network models in the MIL setting. Instead of focusing on each instance, these models are trained in an end-to-end fashion to learn effective bag-level representations by suitably combining permutation invariant pooling techniques with neural architectures. In this paper, we consider modelling the interactions between bags using a graph and employ Graph Neural Networks (GNNs) to facilitate end-to-end learning. Since a meaningful graph representing dependencies between bags is rarely available, we propose to use a Bayesian GNN framework that can generate a likely graph structure for scenarios where there is uncertainty in the graph or when no graph is available. Empirical results demonstrate the efficacy of the proposed technique for several MIL benchmark tasks and a distribution regression task.

NeurIPS Conference 2022 Conference Paper

Bidirectional Learning for Offline Infinite-width Model-based Optimization

Can Chen
Yingxueff Zhang
Jie Fu
Xue (Steve) Liu
Mark Coates

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, DNAs, proteins, etc. Recent approaches train a deep neural network (DNN) model 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 adversarial designs. To mitigate this problem, we propose $\textit{\textbf{B}i\textbf{D}irectional learning for offline \textbf{I}nfinite-width model-based optimization}~(\textbf{BDI})$. 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 of the static dataset into the high-scoring designs, which effectively mitigates the out-of-distribution problem. Yet, 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 [here](https: //github. com/GGchen1997/BDI).

AAAI Conference 2021 Conference Paper

FC-GAGA: Fully Connected Gated Graph Architecture for Spatio-Temporal Traffic Forecasting

Boris N. Oreshkin
Arezou Amini
Lucy Coyle
Mark Coates

Forecasting of multivariate time-series is an important problem that has applications in traffic management, cellular network configuration, and quantitative finance. A special case of the problem arises when there is a graph available that captures the relationships between the time-series. In this paper we propose a novel learning architecture that achieves performance competitive with or better than the best existing algorithms, without requiring knowledge of the graph. The key element of our proposed architecture is the learnable fully connected hard graph gating mechanism that enables the use of the state-of-the-art and highly computationally efficient fully connected time-series forecasting architecture in traffic forecasting applications. Experimental results for two public traffic network datasets illustrate the value of our approach, and ablation studies confirm the importance of each element of the architecture. The code is available here: https: //github. com/boreshkinai/fc-gaga.

AAAI Conference 2021 Conference Paper

Knowledge-Enhanced Top-K Recommendation in Poincaré Ball

Chen Ma
Liheng Ma
Yingxue Zhang
Haolun Wu
Xue Liu
Mark Coates

Personalized recommender systems are increasingly important as more content and services become available and users struggle to identify what might interest them. Thanks to the ability for providing rich information, knowledge graphs (KGs) are being incorporated to enhance the recommendation performance and interpretability. To effectively make use of the knowledge graph, we propose a recommendation model in the hyperbolic space, which facilitates the learning of the hierarchical structure of knowledge graphs. Furthermore, a hyperbolic attention network is employed to determine the relative importances of neighboring entities of a certain item. In addition, we propose an adaptive and finegrained regularization mechanism to adaptively regularize items and their neighboring representations. Via a comparison using three real-world datasets with stateof-the-art methods, we show that the proposed model outperforms the best existing models by 2-16% in terms of NDCG@K on Top-K recommendation.

ICML Conference 2021 Conference Paper

RNN with Particle Flow for Probabilistic Spatio-temporal Forecasting

Soumyasundar Pal
Liheng Ma
Yingxue Zhang 0001
Mark Coates

Spatio-temporal forecasting has numerous applications in analyzing wireless, traffic, and financial networks. Many classical statistical models often fall short in handling the complexity and high non-linearity present in time-series data. Recent advances in deep learning allow for better modelling of spatial and temporal dependencies. While most of these models focus on obtaining accurate point forecasts, they do not characterize the prediction uncertainty. In this work, we consider the time-series data as a random realization from a nonlinear state-space model and target Bayesian inference of the hidden states for probabilistic forecasting. We use particle flow as the tool for approximating the posterior distribution of the states, as it is shown to be highly effective in complex, high-dimensional settings. Thorough experimentation on several real world time-series datasets demonstrates that our approach provides better characterization of uncertainty while maintaining comparable accuracy to the state-of-the-art point forecasting methods.

ICML Conference 2020 Conference Paper

Active Learning on Attributed Graphs via Graph Cognizant Logistic Regression and Preemptive Query Generation

Florence Regol
Soumyasundar Pal
Yingxue Zhang 0001
Mark Coates

Node classification in attributed graphs is an important task in multiple practical settings, but it can often be difficult or expensive to obtain labels. Active learning can improve the achieved classification performance for a given budget on the number of queried labels. The best existing methods are based on graph neural networks, but they often perform poorly unless a sizeable validation set of labelled nodes is available in order to choose good hyperparameters. We propose a novel graph-based active learning algorithm for the task of node classification in attributed graphs; our algorithm uses graph cognizant logistic regression, equivalent to a linearized graph-convolutional neural network (GCN), for the prediction phase and maximizes the expected error reduction in the query phase. To reduce the delay experienced by a labeller interacting with the system, we derive a preemptive querying system that calculates a new query during the labelling process, and to address the setting where learning starts with almost no labelled data, we also develop a hybrid algorithm that performs adaptive model averaging of label propagation and linearized GCN inference. We conduct experiments on five public benchmark datasets, demonstrating a significant improvement over state-of-the-art approaches and illustrate the practical value of the method by applying it to a private microwave link network dataset.

AAAI Conference 2020 Conference Paper

Memory Augmented Graph Neural Networks for Sequential Recommendation

Chen Ma
Liheng Ma
Yingxue Zhang
Jianing Sun
Xue Liu
Mark Coates

The chronological order of user-item interactions can reveal time-evolving and sequential user behaviors in many recommender systems. The items that users will interact with may depend on the items accessed in the past. However, the substantial increase of users and items makes sequential recommender systems still face non-trivial challenges: (1) the hardness of modeling the short-term user interests; (2) the difﬁculty of capturing the long-term user interests; (3) the effective modeling of item co-occurrence patterns. To tackle these challenges, we propose a memory augmented graph neural network (MA-GNN) to capture both the long- and short-term user interests. Speciﬁcally, we apply a graph neural network to model the item contextual information within a short-term period and utilize a shared memory network to capture the long-range dependencies between items. In addition to the modeling of user interests, we employ a bilinear function to capture the co-occurrence patterns of related items. We extensively evaluate our model on ﬁve real-world datasets, comparing with several state-of-the-art methods and using a variety of performance metrics. The experimental results demonstrate the effectiveness of our model for the task of Top-K sequential recommendation.

UAI Conference 2020 Conference Paper

Non Parametric Graph Learning for Bayesian Graph Neural Networks

Soumyasundar Pal
Saber Malekmohammadi
Florence Regol
Yingxue Zhang 0001
Yishi Xu
Mark Coates

Graphs are ubiquitous in modelling relationalstructures. Recent endeavours in machine learningfor graph structured data have led to manyarchitectures and learning algorithms. However, the graph used by these algorithms is oftenconstructed based on inaccurate modellingassumptions and/or noisy data. As a result, itfails to represent the true relationships betweennodes. A Bayesian framework which targetsposterior inference of the graph by consideringit as a random quantity can be beneficial. Inthis paper, we propose a novel non-parametricgraph model for constructing the posterior distributionof graph adjacency matrices. The proposedmodel is flexible in the sense that it caneffectively take into account the output of graphbased learning algorithms that target specifictasks. In addition, model inference scales wellto large graphs. We demonstrate the advantagesof this model in three different problem settings: node classification, link prediction andrecommendation.

AAAI Conference 2019 Conference Paper

Bayesian Graph Convolutional Neural Networks for Semi-Supervised Classification

Yingxue Zhang
Soumyasundar Pal
Mark Coates
Deniz Ustebay

Recently, techniques for applying convolutional neural networks to graph-structured data have emerged. Graph convolutional neural networks (GCNNs) have been used to address node and graph classification and matrix completion. Although the performance has been impressive, the current implementations have limited capability to incorporate uncertainty in the graph structure. Almost all GCNNs process a graph as though it is a ground-truth depiction of the relationship between nodes, but often the graphs employed in applications are themselves derived from noisy data or modelling assumptions. Spurious edges may be included; other edges may be missing between nodes that have very strong relationships. In this paper we adopt a Bayesian approach, viewing the observed graph as a realization from a parametric family of random graphs. We then target inference of the joint posterior of the random graph parameters and the node (or graph) labels. We present the Bayesian GCNN framework and develop an iterative learning procedure for the case of assortative mixed-membership stochastic block models. We present the results of experiments that demonstrate that the Bayesian formulation can provide better performance when there are very few labels available during the training process.

IROS Conference 2018 Conference Paper

Cost Adaptation for Robust Decentralized Swarm Behaviour

Peter Henderson 0002
Matthew Vertescher
David Meger
Mark Coates

Decentralized receding horizon control (D-RHC) provides a mechanism for coordination in multiagent settings without a centralized command center. However, combining a set of different goals, costs, and constraints to form an efficient optimization objective for D-RHC can be difficult. To allay this problem, we use a meta-learning process - cost adaptation - which generates the optimization objective for D-RHC to solve based on a set of human-generated priors (cost and constraint functions) and an auxiliary heuristic. We use this adaptive D-RHC method for control of mesh-networked swarm agents. This formulation allows a wide range of tasks to be encoded and can account for network delays, heterogeneous capabilities, and increasingly large swarms through the adaptation mechanism. We leverage the Unity3D game engine to build a simulator capable of introducing artificial networking failures and delays in the swarm. Using the simulator we validate our method on an example coordinated exploration task. We demonstrate that cost adaptation allows for more efficient and safer task completion under varying environment conditions and increasingly large swarm sizes. We release our simulator and code to the community for future work.