GNNs, like other deep learning models, are data and computation hungry. There is a pressing need to scale training of GNNs on large datasets to enable their usage on low-resource environments. Graph distillation is an effort in that direction with the aim to construct a smaller synthetic training set from the original training data without significantly compromising model performance. While initial efforts are promising, this work is motivated by two key observations: (1) Existing graph distillation algorithms themselves rely on training with the full dataset, which undermines the very premise of graph distillation. (2) The distillation process is specific to the target GNN architecture and hyper-parameters and thus not robust to changes in the modeling pipeline. We circumvent these limitations by designing a distillation algorithm called MIRAGE for graph classification. MIRAGE is built on the insight that a message-passing GNN decomposes the input graph into a multiset of computation trees. Furthermore, the frequency distribution of computation trees is often skewed in nature, enabling us to condense this data into a concise distilled summary. By compressing the computation data itself, as opposed to emulating gradient flows on the original training set—a prevalent approach to date—MIRAGE transforms into an unsupervised and architecture-agnostic distillation algorithm. Extensive benchmarking on real-world datasets underscores MIRAGE’s superiority, showcasing enhanced generalization accuracy, data compression, and distillation efficiency when compared to state-of-the-art baselines.

Graph partitioning aims to divide a graph into 𝑘 disjoint subsets while optimizing a specific partitioning objective.The majority of formulations related to graph partitioning exhibit NP-hardness due to their combinatorial nature.Conventional methods, like approximation algorithms or heuristics, are designed for distinct partitioning objectives and fail to achieve generalization across other important partitioning objectives.Recently machine learning-based methods have been developed that learn directly from data.Further, these methods have a distinct advantage of utilizing node features that carry additional information.However, these methods assume differentiability of target partitioning objective functions and cannot generalize for an unknown number of partitions, i.e., they assume the number of partitions is provided in advance.In this study, we develop NeuroCUT with two key innovations over previous methodologies.First, by leveraging a reinforcement learning-based framework over node representations derived from a graph neural network and positional features, NeuroCUT can accommodate any optimization objective, even those with non-differentiable functions.Second, we decouple the parameter space and the partition count making NeuroCUT inductive to any unseen number of partition, which is provided at query time.Through empirical evaluation, we demonstrate that NeuroCUT excels in identifying high-quality partitions, showcases strong generalization across a wide spectrum of partitioning objectives, and exhibits strong generalization to unseen partition count.

Mixed Integer programs (MIPs) are typically solved by the Branch-and-Bound algorithm. Recently, Learning to imitate fast approximations of the expert strong branching heuristic has gained attention due to its success in reducing the running time for solving MIPs. However, existing learning-to-branch methods assume that the entire training data is available in a single session of training. This assumption is often not true, and if the training data is supplied in continual fashion over time, existing techniques suffer from catastrophic forgetting. In this work, we study the hitherto unexplored paradigm of Lifelong Learning to Branch on Mixed Integer Programs. To mitigate catastrophic forgetting, we propose LIMIP, which is powered by the idea of modeling an MIP instance in the form of a bipartite graph, which we map to an embedding space using a bipartite Graph Attention Network. This rich embedding space avoids catastrophic forgetting through the application of knowledge distillation and elastic weight consolidation, wherein we learn the parameters key towards retaining efficacy and are therefore protected from significant drift. We evaluate LIMIP on a series of NP-hard problems and establish that in comparison to existing baselines, LIMIP is up to 50% better when confronted with lifelong learning

Optimization of atomic structures presents a challenging problem, due to their highly rough and non-convex energy landscape, with wide applications in the fields of drug design, materials discovery, and mechanics. Here, we present a graph reinforcement learning approach, StriderNet, that learns a policy to displace the atoms towards low energy configurations. We evaluate the performance of StriderNet on three complex atomic systems, namely, binary Lennard-Jones particles, calcium silicate hydrates gel, and disordered silicon. We show that StriderNet outperforms all classical optimization algorithms and enables the discovery of a lower energy minimum. In addition, StriderNet exhibits a higher rate of reaching minima with energies, as confirmed by the average over multiple realizations. Finally, we show that StriderNet exhibits inductivity to unseen system sizes that are an order of magnitude different from the training system. All the codes and datasets are available at https://github.com/M3RG-IITD/StriderNET.

Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature imputation. However, these techniques (i) assume uniformity of feature set across nodes, (ii) are transductive by nature, and (iii) fail to work when features are added or removed over time. In this work, we address these limitations through a novel GNN framework called GRAFENNE. GRAFENNE performs a novel allotropic transformation on the original graph, wherein the nodes and features are decoupled through a bipartite encoding. Through a carefully chosen message passing framework on the allotropic transformation, we make the model parameter size independent of the number of features and thereby inductive to both unseen nodes and features. We prove that GRAFENNE is at least as expressive as any of the existing message-passing GNNs in terms of Weisfeiler-Leman tests, and therefore, the additional inductivity to unseen features does not come at the cost of expressivity. In addition, as demonstrated over four real-world graphs, GRAFENNE empowers the underlying GNN with high empirical efficacy and the ability to learn in continual fashion over streaming feature sets.

There has been a recent surge in learning generative models for graphs. While impressive progress has been made on static graphs, work on generative modeling of temporal graphs is at a nascent stage with significant scope for improvement. First, existing generative models do not scale with either the time horizon or the number of nodes. Second, existing techniques are transductive in nature and thus do not facilitate knowledge transfer. Finally, due to relying on one-to-one node mapping from source to the generated graph, existing models leak node identity information and do not allow up-scaling/down-scaling the source graph size. In this paper, we bridge these gaps with a novel generative model called TIGGER. TIGGER derives its power through a combination of temporal point processes with auto-regressive modeling enabling both transductive and inductive variants. Through extensive experiments on real datasets, we establish TIGGER generates graphs of superior fidelity, while also being up to 3 orders of magnitude faster than the state-of-the-art.

Predicting the most likely route from a source location to a destination is a core functionality in mapping services. Although the problem has been studied in the literature, two key limitations remain to be addressed. First, our study reveals that a significant portion of the routes recommended by existing methods fail to reach the destination. Second, existing techniques are transductive in nature; hence, they fail to recommend routes if unseen roads are encountered at inference time. In this paper, we address these limitations through an inductive algorithm called NeuroMLR. NeuroMLR learns a generative model from historical trajectories by conditioning on three explanatory factors: the current location, the destination, and real-time traffic conditions. The conditional distributions are learned through a novel combination of Lipschitz embedding with Graph Convolutional Networks (GCN) using historical trajectory data. Through in-depth experiments on real-world datasets, we establish that NeuroMLR imparts significant improvement in accuracy over the state of the art. More importantly, NeuroMLR generalizes dramatically better to unseen data and the recommended routes reach the destination with much higher likelihood than existing techniques.

Neural Machine Translation (NMT) is a deep learning based approach that has achieved outstanding results lately in the translation community. The performance of NMT systems, however, is dependent on the availability of large amounts of in-domain parallel corpora. The business enterprises in domains such as legal and healthcare require specialized vocabulary but translation systems trained for a general purpose do not cater to these needs. The data in these domains is either hard to acquire or is very small in comparison to public data sets. This is a detailed report of using an open-source library to implement a machine translation system and successfully customizing it for the needs of a particular client in the healthcare domain. This report details the chronological development of every component of this system, namely, extraction of data from in-domain healthcare documents, a pre-processing pipeline for the data, data alignment and augmentation, training and a fully automated and robust deployment pipeline. This work proposes an efficient way for the continuous deployment of newly trained deep learning models. The deployed translation models are optimized for both inference time and cost.

There has been an increased interest in discovering heuristics for combinatorial problems on graphs through machine learning. While existing techniques have primarily focused on obtaining high-quality solutions, scalability to billion-sized graphs has not been adequately addressed. In addition, the impact of a budget-constraint, which is necessary for many practical scenarios, remains to be studied. In this paper, we propose a framework called GCOMB to bridge these gaps. GCOMB trains a Graph Convolutional Network (GCN) using a novel probabilistic greedy mechanism to predict the quality of a node. To further facilitate the combinatorial nature of the problem, GCOMB utilizes a Q-learning framework, which is made efficient through importance sampling. We perform extensive experiments on real graphs to benchmark the efficiency and efficacy of GCOMB. Our results establish that GCOMB is 100 times faster and marginally better in quality than state-of-the-art algorithms for learning combinatorial algorithms. Additionally, a case-study on the practical combinatorial problem of Influence Maximization (IM) shows GCOMB is 150 times faster than the specialized IM algorithm IMM with similar quality.