Weijian Liu

Hongyu Wang, Weijian Liu, Hongtao Xu et al.

Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends similar to large language models. However, the lack of scalable and efficient distributed training systems for conservative MLIPs makes them difficult to scale. This is because conservative MLIPs inherently follow a double-backward execution pattern, which involves computing gradients during the forward pass. This pattern creates a mismatch with existing distributed training systems, especially for pipeline parallelism. Therefore, we present JanusPipe, an efficient 3D-parallel (PP/DP/GP) training system tailored for conservative MLIPs. It integrates SymFold to enable memory-efficient pipeline parallelism for conservative MLIPs, and WaveK to reduce pipeline bubbles by balancing the four-phase compute time. Experimental results on 32 GPUs show that JanusPipe improves throughput by $1.51\times$ and $1.45\times$ on average over 1F1B and Hanayo, respectively.

Yuanchang Zhou, Hongyu Wang, Yiming Du et al.

Universal Machine Learning Interatomic Potentials (uMLIPs), pre-trained on massively diverse datasets encompassing inorganic materials and organic molecules across the entire periodic table, serve as foundational models for quantum-accurate physical simulations. However, uMLIP training requires second-order derivatives, which lack corresponding parallel training frameworks; moreover, scaling to the billion-parameter regime causes explosive growth in computation and communication overhead, making its training a tremendous challenge. We introduce MatRIS-MoE, a billion-parameter Mixture-of-Experts model built upon invariant architecture, and {Janus}, a pioneering high-dimensional distributed training framework for uMLIPs with hardware-aware optimizations. Deployed across two Exascale supercomputers, our code attains a peak performance of 1.2/1.0 EFLOPS (24\%/{35.5\%} of theoretical peak) in single precision at over 90\% parallel efficiency, compressing the training of billion-parameter uMLIPs from weeks to hours. This work establishes a new high-water mark for AI-for-Science (AI4S) foundation models at Exascale and provides essential infrastructure for rapid scientific discovery.

Ye Qin, Jingchao Wang, Yang Shi et al.

Capsule Networks (CapsNets) show exceptional graph representation capacity via dynamic routing and vectorized hierarchical representations, but they model the complex geometries of real\-world graphs poorly by fixed\-curvature space due to the inherent geodesical disconnectedness issues, leading to suboptimal performance. Recent works find that non\-Euclidean pseudo\-Riemannian manifolds provide specific inductive biases for embedding graph data, but how to leverage them to improve CapsNets is still underexplored. Here, we extend the Euclidean capsule routing into geodesically disconnected pseudo\-Riemannian manifolds and derive a Pseudo\-Riemannian Capsule Network (PR\-CapsNet), which models data in pseudo\-Riemannian manifolds of adaptive curvature, for graph representation learning. Specifically, PR\-CapsNet enhances the CapsNet with Adaptive Pseudo\-Riemannian Tangent Space Routing by utilizing pseudo\-Riemannian geometry. Unlike single\-curvature or subspace\-partitioning methods, PR\-CapsNet concurrently models hierarchical and cluster or cyclic graph structures via its versatile pseudo\-Riemannian metric. It first deploys Pseudo\-Riemannian Tangent Space Routing to decompose capsule states into spherical\-temporal and Euclidean\-spatial subspaces with diffeomorphic transformations. Then, an Adaptive Curvature Routing is developed to adaptively fuse features from different curvature spaces for complex graphs via a learnable curvature tensor with geometric attention from local manifold properties. Finally, a geometric properties\-preserved Pseudo\-Riemannian Capsule Classifier is developed to project capsule embeddings to tangent spaces and use curvature\-weighted softmax for classification. Extensive experiments on node and graph classification benchmarks show PR\-CapsNet outperforms SOTA models, validating PR\-CapsNet's strong representation power for complex graph structures.

Yuzhi Wu, Jun Liu, Guangfeng Jiang et al.

As a cost-effective and robust technology, automotive radar has seen steady improvement during the last years, making it an appealing complement to commonly used sensors like camera and LiDAR in autonomous driving. Radio frequency data with rich semantic information are attracting more and more attention. Most current radar-based models take radio frequency image sequences as the input. However, these models heavily rely on convolutional neural networks and leave out the spatial-temporal semantic context during the encoding stage. To solve these problems, we propose a model called Mask-RadarNet to fully utilize the hierarchical semantic features from the input radar data. Mask-RadarNet exploits the combination of interleaved convolution and attention operations to replace the traditional architecture in transformer-based models. In addition, patch shift is introduced to the Mask-RadarNet for efficient spatial-temporal feature learning. By shifting part of patches with a specific mosaic pattern in the temporal dimension, Mask-RadarNet achieves competitive performance while reducing the computational burden of the spatial-temporal modeling. In order to capture the spatial-temporal semantic contextual information, we design the class masking attention module (CMAM) in our encoder. Moreover, a lightweight auxiliary decoder is added to our model to aggregate prior maps generated from the CMAM. Experiments on the CRUW dataset demonstrate the superiority of the proposed method to some state-of-the-art radar-based object detection algorithms. With relatively lower computational complexity and fewer parameters, the proposed Mask-RadarNet achieves higher recognition accuracy for object detection in autonomous driving.