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Descent Steps of a Relation-Aware Energy Produce Heterogeneous Graph Neural Networks

Neural Information Processing Systems

Heterogeneous graph neural networks (GNNs) achieve strong performance on node classification tasks in a semi-supervised learning setting. However, as in the simpler homogeneous GNN case, message-passing-based heterogeneous GNNs may struggle to balance between resisting the oversmoothing that may occur in deep models, and capturing long-range dependencies of graph structured data. Moreover, the complexity of this trade-off is compounded in the heterogeneous graph case due to the disparate heterophily relationships between nodes of different types. To address these issues, we propose a novel heterogeneous GNN architecture in which layers are derived from optimization steps that descend a novel relation-aware energy function. The corresponding minimizer is fully differentiable with respect to the energy function parameters, such that bilevel optimization can be applied to effectively learn a functional form whose minimum provides optimal node representations for subsequent classification tasks. In particular, this methodology allows us to model diverse heterophily relationships between different node types while avoiding oversmoothing effects. Experimental results on 8 heterogeneous graph benchmarks demonstrates that our proposed method can achieve competitive node classification accuracy.



Supplementary Materials for Descent Steps of a Relation-A ware Energy Produce Heterogeneous Graph Neural Networks

Neural Information Processing Systems

X)vec (Y) (2) We now proceed with the proof of our result. Work completed during an internship at the A WS Shanghai AI Lab. Note that we apply Roth's column lemma to (11) to derive (12). GNN layers with 16 hidden dimensions. Table 1: Results using different base models (left) and test time comparisons (right).




Stacey: Promoting Stochastic Steepest Descent via Accelerated $\ell_p$-Smooth Nonconvex Optimization

Luo, Xinyu, Bai, Cedar Site, Li, Bolian, Drineas, Petros, Zhang, Ruqi, Bullins, Brian

arXiv.org Artificial Intelligence

While popular optimization methods such as SGD, AdamW, and Lion depend on steepest descent updates in either $\ell_2$ or $\ell_\infty$ norms, there remains a critical gap in handling the non-Euclidean structure observed in modern deep networks training. In this work, we address this need by introducing a new accelerated $\ell_p$ steepest descent algorithm, called Stacey, which uses interpolated primal-dual iterate sequences to effectively navigate non-Euclidean smooth optimization tasks. In addition to providing novel theoretical guarantees for the foundations of our algorithm, we empirically compare our approach against these popular methods on tasks including image classification and language model (LLM) pretraining, demonstrating both faster convergence and higher final accuracy. We further evaluate different values of $p$ across various models and datasets, underscoring the importance and efficiency of non-Euclidean approaches over standard Euclidean methods. Code can be found at https://github.com/xinyuluo8561/Stacey .


Blended Conditional Gradients: the unconditioning of conditional gradients

Braun, Gábor, Pokutta, Sebastian, Tu, Dan, Wright, Stephen

arXiv.org Artificial Intelligence

We present a blended conditional gradient approach for minimizing a smooth convex function over a polytope P, combining the Frank--Wolfe algorithm (also called conditional gradient) with gradient-based steps, different from away steps and pairwise steps, but still achieving linear convergence for strongly convex functions, along with good practical performance. Our approach retains all favorable properties of conditional gradient algorithms, notably avoidance of projections onto P and maintenance of iterates as sparse convex combinations of a limited number of extreme points of P. The algorithm is lazy, making use of inexpensive inexact solutions of the linear programming subproblem that characterizes the conditional gradient approach. It decreases measures of optimality (primal and dual gaps) rapidly, both in the number of iterations and in wall-clock time, outperforming even the lazy conditional gradient algorithms of [arXiv:1410.8816]. We also present a streamlined version of the algorithm for the probability simplex.


Descent Steps of a Relation-Aware Energy Produce Heterogeneous Graph Neural Networks

Neural Information Processing Systems

Heterogeneous graph neural networks (GNNs) achieve strong performance on node classification tasks in a semi-supervised learning setting. However, as in the simpler homogeneous GNN case, message-passing-based heterogeneous GNNs may struggle to balance between resisting the oversmoothing that may occur in deep models, and capturing long-range dependencies of graph structured data. Moreover, the complexity of this trade-off is compounded in the heterogeneous graph case due to the disparate heterophily relationships between nodes of different types. To address these issues, we propose a novel heterogeneous GNN architecture in which layers are derived from optimization steps that descend a novel relation-aware energy function. The corresponding minimizer is fully differentiable with respect to the energy function parameters, such that bilevel optimization can be applied to effectively learn a functional form whose minimum provides optimal node representations for subsequent classification tasks. In particular, this methodology allows us to model diverse heterophily relationships between different node types while avoiding oversmoothing effects.