8 papers · 1 filter
Scalable High-Fidelity Macromolecular Docking for GPU-Accelerated Supercomputers
Xiangyu Meng, Peng Chen, Mingzhen Li +7
Flexible macromolecular docking offers high-fidelity predictions of biomolecular interactions, but remains prohibitively expensive at scale. Among existing approaches, LightDock le…
Libra: Taming Attention Workload Skew in Long-Context LLM Training with Bounded Sequence Pool
Yan Wang, Xiulong Yuan, Kaiming Yang +16
Long-context LLM training suffers from a load-balancing problem that sequence packing does not solve. Packing samples into fixed-token sequences balances memory and linear-cost ope…
Direct Model State Migration for Elastic Training of Large Language Models
Weijian Liu, Mingzhen Li, Rui Kang +3
Large language model (LLM) training shall adapt to dynamic resources in shared clusters to tackle the elasticity, including passive preemption and optimistic scaling. State migrati…
JanusPipe: Efficient Pipeline Parallel Training for Machine Learning Interatomic Potentials
Hongyu Wang, Weijian Liu, Hongtao Xu +4
Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy…
Breaking the Training Barrier of Billion-Parameter Universal Machine Learning Interatomic Potentials
Yuanchang Zhou, Hongyu Wang, Yiming Du +12
Universal Machine Learning Interatomic Potentials (uMLIPs), pre-trained on massively diverse datasets encompassing inorganic materials and organic molecules across the entire perio…
Large-scale Neural Network Quantum States for ab initio Quantum Chemistry Simulations on Fugaku
Hongtao Xu, Zibo Wu, Mingzhen Li +1
Solving quantum many-body problems is one of the fundamental challenges in quantum chemistry. While neural network quantum states (NQS) have emerged as a promising computational to…