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20202026
most citedScaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day

6 citations · 9 across the 12 of their papers we have counts for

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7 papers · 1 filter

cs.DC2025★ 1 cited

Deep Learning-Enabled Supercritical Flame Simulation at Detailed Chemistry and Real-Fluid Accuracy Towards Trillion-Cell Scale

Zhuoqiang Guo, Runze Mao, Lijun Liu +3

For decades, supercritical flame simulations incorporating detailed chemistry and real-fluid transport have been limited to millions of cells, constraining the resolved spatial and…

cs.LG2025

WISCA: A Lightweight Model Transition Method to Improve LLM Training via Weight Scaling

Jiacheng Li, Jianchao Tan, Zhidong Yang +11

Transformer architecture gradually dominates the LLM field. Recent advances in training optimization for Transformer-based large language models (LLMs) primarily focus on architect…

cs.DC2025

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…

cs.LG2025

Skrull: Towards Efficient Long Context Fine-tuning through Dynamic Data Scheduling

Hongtao Xu, Wenting Shen, Yuanxin Wei +6

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…

cs.DC2025

Scaling Neural-Network-Based Molecular Dynamics with Long-Range Electrostatic Interactions to 51 Nanoseconds per Day

Jianxiong Li, Beining Zhang, Mingzhen Li +7

Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and io…

cs.DC2025

Efficient Long Context Fine-tuning with Chunk Flow

Xiulong Yuan, Hongtao Xu, Wenting Shen +10

Long context fine-tuning of large language models(LLMs) involves training on datasets that are predominantly composed of short sequences and a small proportion of longer sequences.…

cond-mat.mtrl-sci2025

Large Scale Finite-Temperature Real-time Time Dependent Density Functional Theory Calculation with Hybrid Functional on ARM and GPU Systems

Rongrong Liu, Zhuoqiang Guo, Qiuchen Sha +6

Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density…