Remedying Coarsening-Based GNN Training under Heterophily via Adaptive Complementary Enhancement

Coarsening-based training for graph neural networks (GNNs), i.e.\ training on coarsened graphs rather than the original large ones, has become a promising direction for scaling GNNs to massive graphs. However, prior work has been evaluated almost exclusively on \textit{homophilic} graphs, leaving the more challenging \textit{heterophilic} settings underexplored. We show, both empirically and theoretically, that existing coarsening-based training methods suffer significant performance degradation on heterophilic graphs due to inevitable loss of graph information during coarsening. To address this, we propose {\bf A}daptive {\bf C}omplementary {\bf E}nhancement, a plug-and-play, model-agnostic strategy that reintegrates the information discarded in coarsening: ACE learns a projector for re-constructing original node features and applies \textit{anisotropic structural regularization} to embed local heterophily. We further adopt \textit{homoscedastic uncertainty weighting} to adaptively balance the combined training objective of primary coarsened-graph training loss and full-graph auxiliary loss with augmented node features re-constructed by the heterophily-aware projector. Extensive experiments show that ACE drives consistent gains on heterophilic benchmarks while preserving competitive results on homophilic graphs with minimal computational overhead. Code is available at the GitHub repository: https://github.com/vasile-paskardlgm/ACE.

PixelPilot: Scalable Vision-Language-Action Models for End-to-End Autonomous Driving

Vision-Language-Action Models (VLAs), which leverage the advanced reasoning capabilities of Vision-Language Models (VLMs), show promising generalization in complex autonomous driving scenarios. Existing VLAs typically predict and optimize 3D trajectories from 2D images. While intuitive, this 2D-to-3D prediction is inherently entangled with camera parameters, leading to limited data scalability across heterogeneous driving datasets. Moreover, directly optimizing in 3D space induces severe convergence to trivial solutions, where VLAs rely on ego-status rather than visual scene understanding. To address these issues, we propose PixelPilot, a novel VLA featuring a decoupled planning and lifting paradigm. In the planning phase, PixelPilot reformulates scene understanding and trajectory prediction as sensor-agnostic 2D-to-2D tasks in the image plane, thereby facilitating scalable training across diverse datasets. The planned 2D trajectories are then deterministically lifted to 3D only during inference, ensuring the full exploitation of visual cues and generalization across different vehicles. To realize this paradigm, we propose a knowledge-instilled policy learning strategy that applies dense, intermediate rewards via Group Relative Policy Optimization (GRPO) to enforce a rigorous causal chain from visual perception to spatial planning. Extensive experiments demonstrate that PixelPilot achieves state-of-the-art performance in both open-loop and closed-loop settings, validating its superior scalability and visual reasoning capabilities.

MALOQ: Massively Accelerated Learning of Operators for Quantum Transport

Machine-learned (ML) operator models can be trained to predict density functional theory (DFT) Hamiltonian/density matrices at significantly reduced computational cost, thus extending electronic-structure calculations to previously unfeasible scales. Here, we introduce MALOQ (Massively Accelerated Learning of Operators for Quantum Transport), an application built to train on and predict electronic-structure matrices for systems made of few to 100k atoms, described by large basis sets, and covering a wide range of atomic elements. Based on a state-of-the-art, SO(2)-equivariant backbone architecture, MALOQ provides (i) custom data-processing kernels to handle high-rank Hamiltonian matrix data and (ii) a scalable edge-wise distribution of atomic graph(s). Trained on the largest molecular Hamiltonian datasets available today, it reduces time-per-epoch by over 30% compared to a molecule-wise-distributed framework, and enables inference on material graphs of arbitrary size. We demonstrate scalable training and inference for 3,000-12,000 atoms on the Alps supercomputer, up to 192 GPUs and 256 GPUs, respectively.

Scalable Pairwise Kernel Learning with Stochastic Vec Trick

Pairwise learning is a specialized form of supervised learning that focuses on predicting outcomes for pairs of objects. In this work, we introduce SPaiK, a new scalable kernel learning method tailored for pairwise settings. Our approach preserves the expressive power of kernel methods while substantially reducing computational and memory requirements. The key innovation is the stochastic generalized vec trick (sGVT), a stochastic extension of the sparse Kronecker product multiplication algorithm, which enables efficient large-scale training with pairwise kernels. By incorporating sGVT, SPaiK makes it possible to apply kernel-based pairwise learning to datasets of a size previously out of reach. We evaluate the performance of SPaiK on seven real-world drug-target affinity datasets and compare the results with state-of-the-art methods in pairwise learning.