8 papers
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…
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…
MatRIS: Toward Reliable and Efficient Pretrained Machine Learning Interatomic Potentials
Yuanchang Zhou, Siyu Hu, Xiangyu Zhang +3
Foundation MLIPs demonstrate broad applicability across diverse material systems and have emerged as a powerful and transformative paradigm in chemical and computational materials…
Exploring Landscapes for Better Minima along Valleys
Tong Zhao, Jiacheng Li, Yuanchang Zhou +2
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. Giv…
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…
FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs
Yuanchang Zhou, Siyu Hu, Chen Wang +3
Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction…