Weile Jia

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.

Hongtao Xu, Jianchao Tan, Yuxuan Hu et al.

While sparse attention mitigates the computational bottleneck of long-context LLM training, its distributed training process exhibits extreme heterogeneity in both \textit{1)} sequence length and \textit{2)} sparsity sensitivity, leading to a severe imbalance problem and sub-optimal model accuracy. Existing algorithms and training frameworks typically focus on single issue, failing to systematically co-optimize these two problems. Therefore, we propose SparseBalance, a novel algorithm-system co-design framework, which exploits the sparsity and sequence heterogeneity to optimize model accuracy and system efficiency jointly. First, we propose workload-aware dynamic sparsity tuning, which employs a bidirectional sparsity adjustment to eliminate stragglers and exploit inherent bubbles for free accuracy. Second, we propose a sparsity-aware batching strategy to achieve coarse-grained balance, which complements dynamic sparsity tuning. Experimental results demonstrate that SparseBalance achieves up to a 1.33$\times$ end-to-end speedup while still improving the long-context capability by 0.46\% on the LongBench benchmark.

Yuanchang Zhou, Siyu Hu, Xiangyu Zhang et al.

Foundation MLIPs demonstrate broad applicability across diverse material systems and have emerged as a powerful and transformative paradigm in chemical and computational materials science. Equivariant MLIPs achieve state-of-the-art accuracy in a wide range of benchmarks by incorporating equivariant inductive bias. However, the reliance on tensor products and high-degree representations makes them computationally costly. This raises a fundamental question: as quantum mechanical-based datasets continue to expand, can we develop a more compact model to thoroughly exploit high-dimensional atomic interactions? In this work, we present MatRIS (\textbf{Mat}erials \textbf{R}epresentation and \textbf{I}nteraction \textbf{S}imulation), an invariant MLIP that introduces attention-based modeling of three-body interactions. MatRIS leverages a novel separable attention mechanism with linear complexity $O(N)$, enabling both scalability and expressiveness. MatRIS delivers accuracy comparable to that of leading equivariant models on a wide range of popular benchmarks (Matbench-Discovery, MatPES, MDR phonon, Molecular dataset, etc). Taking Matbench-Discovery as an example, MatRIS achieves an F1 score of up to 0.847 and attains comparable accuracy at a lower training cost. The work indicates that our carefully designed invariant models can match or exceed the accuracy of equivariant models at a fraction of the cost, shedding light on the development of accurate and efficient MLIPs.

Chen Wang, Siyu Hu, Guangming Tan et al.

SO(3) equivariant graph neural networks have become the dominant paradigm for atomistic foundation models, achieving high accuracy and data efficiency by building rotational symmetry directly into the architecture. Yet the computational cost of their higher-order tensor operations creates a tough trade-off between model accuracy and inference efficiency. In this paper, we propose a structural pruning method for SO(3) equivariant atomistic foundation models to bridge this accuracy-efficiency gap. The pruning is applied along the channel and order dimensions, with each irreducible representation kept or removed as a complete block, thereby retaining SO(3) equivariance. Starting from a large checkpoint, the pruned model substantially reduces the inference cost while retaining higher accuracy than an independently trained small model. The pruned MACE-MP model outperforms the official from-scratch trained small model on 7 of 9 metrics on the Matbench Discovery leaderboard. In terms of efficiency, compressed MACE-MP and MACE-OFF models contain 1.5$\times$ to 4$\times$ fewer parameters and require 2.5$\times$ to 4$\times$ less pre-training compute than training a small model from scratch. For downstream applications, fine-tuning the pruned model reduces energy and force errors by 70.1% and 34.4% compared to training task-specific models from scratch across eight representative downstream datasets. We demonstrate that the method generalizes to other SO(3) equivariant architectures (SevenNet, eSCN) and can be combined with quantization and knowledge distillation for further gains.

Tong Zhao, Jiacheng Li, Yuanchang Zhou et al.

Finding lower and better-generalizing minima is crucial for deep learning. However, most existing optimizers stop searching the parameter space once they reach a local minimum. Given the complex geometric properties of the loss landscape, it is difficult to guarantee that such a point is the lowest or provides the best generalization. To address this, we propose an adaptor "E" for gradient-based optimizers. The adapted optimizer tends to continue exploring along landscape valleys (areas with low and nearly identical losses) in order to search for potentially better local minima even after reaching a local minimum. This approach increases the likelihood of finding a lower and flatter local minimum, which is often associated with better generalization. We also provide a proof of convergence for the adapted optimizers in both convex and non-convex scenarios for completeness. Finally, we demonstrate their effectiveness in an important but notoriously difficult training scenario, large-batch training, where Lamb is the benchmark optimizer. Our testing results show that the adapted Lamb, ALTO, increases the test accuracy (generalization) of the current state-of-the-art optimizer by an average of 2.5% across a variety of large-batch training tasks. This work potentially opens a new research direction in the design of optimization algorithms.

Yuanchang Zhou, Siyu Hu, Chen Wang et al.

Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction. These models can accelerate molecular dynamics (MD) simulation by several orders of magnitude while maintaining \textit{ab initio} accuracy, making them a promising new paradigm in material simulations. One notable example is Crystal Hamiltonian Graph Neural Network (CHGNet), pretrained on the energies, forces, stresses, and magnetic moments from the MPtrj dataset, representing a state-of-the-art GNN-UIP model for charge-informed MD simulations. However, training the CHGNet model is time-consuming(8.3 days on one A100 GPU) for three reasons: (i) requiring multi-layer propagation to reach more distant atom information, (ii) requiring second-order derivatives calculation to finish weights updating and (iii) the implementation of reference CHGNet does not fully leverage the computational capabilities. This paper introduces FastCHGNet, an optimized CHGNet, with three contributions: Firstly, we design innovative Force/Stress Readout modules to decompose Force/Stress prediction. Secondly, we adopt massive optimizations such as kernel fusion, redundancy bypass, etc, to exploit GPU computation power sufficiently. Finally, we extend CHGNet to support multiple GPUs and propose a load-balancing technique to enhance GPU utilization. Numerical results show that FastCHGNet reduces memory footprint by a factor of 3.59. The final training time of FastCHGNet can be decreased to \textbf{1.53 hours} on 32 GPUs without sacrificing model accuracy.

Jiacheng Li, Jianchao Tan, Zhidong Yang et al.

Transformer architecture gradually dominates the LLM field. Recent advances in training optimization for Transformer-based large language models (LLMs) primarily focus on architectural modifications or optimizer adjustments. However, these approaches lack systematic optimization of weight patterns during training. Weight pattern refers to the distribution and relative magnitudes of weight parameters in a neural network. To address this issue, we propose a Weight Scaling method called WISCA to enhance training efficiency and model quality by strategically improving neural network weight patterns without changing network structures. By rescaling weights while preserving model outputs, WISCA indirectly optimizes the model's training trajectory. Experiments demonstrate that WISCA significantly improves convergence quality (measured by generalization capability and loss reduction), particularly in LLMs with Grouped Query Attention (GQA) architectures and LoRA fine-tuning tasks. Empirical results show 5.6% average improvement on zero-shot validation tasks and 2.12% average reduction in training perplexity across multiple architectures.

Hongtao Xu, Wenting Shen, Yuanxin Wei et al.

Long-context supervised fine-tuning (Long-SFT) plays a vital role in enhancing the performance of large language models (LLMs) on long-context tasks. To smoothly adapt LLMs to long-context scenarios, this process typically entails training on mixed datasets containing both long and short sequences. However, this heterogeneous sequence length distribution poses significant challenges for existing training systems, as they fail to simultaneously achieve high training efficiency for both long and short sequences, resulting in sub-optimal end-to-end system performance in Long-SFT. In this paper, we present a novel perspective on data scheduling to address the challenges posed by the heterogeneous data distributions in Long-SFT. We propose Skrull, a dynamic data scheduler specifically designed for efficient long-SFT. Through dynamic data scheduling, Skrull balances the computation requirements of long and short sequences, improving overall training efficiency. Furthermore, we formulate the scheduling process as a joint optimization problem and thoroughly analyze the trade-offs involved. Based on those analysis, Skrull employs a lightweight scheduling algorithm to achieve near-zero cost online scheduling in Long-SFT. Finally, we implement Skrull upon DeepSpeed, a state-of-the-art distributed training system for LLMs. Experimental results demonstrate that Skrull outperforms DeepSpeed by 3.76x on average (up to 7.54x) in real-world long-SFT scenarios.

Leonardo Zepeda-Núñez, Yixiao Chen, Jiefu Zhang et al.

The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality and symmetry properties of each component of the network. In this paper, we leverage its network structure to effectively represent the mapping from the atomic configuration to the electron density in Kohn-Sham density function theory (KS-DFT). By directly targeting at the self-consistent electron density, we demonstrate that the adapted network architecture, called the Deep Density, can effectively represent the electron density as the linear combination of contributions from many local clusters. The network is constructed to satisfy the translation, rotation, and permutation symmetries, and is designed to be transferable to different system sizes. We demonstrate that using a relatively small number of training snapshots, Deep Density achieves excellent performance for one-dimensional insulating and metallic systems, as well as systems with mixed insulating and metallic characters. We also demonstrate its performance for real three-dimensional systems, including small organic molecules, as well as extended systems such as water (up to $512$ molecules) and aluminum (up to $256$ atoms).