Ishan Amin, Yue Jian, Nitesh Kumar, Christine Zhang, Jianwei Lai, Casey S. Mezerkor, Aaron M. Melemed, Jonathan R. Thurston 等 13 位作者
Accurately predicting the transport properties of liquid electrolytes is critical for next-generation battery design and requires force fields that are both quantum-mechanically accurate and fast enough for long-timescale simulation. Recent large-scale pretrained machine learning interatomic potentials (MLIPs) approach density-functional-theory accuracy, but remain too slow to access the necessary timescales to converge transport properties. We provide a knowledge distillation procedure to transfer the accuracy of a large-scale "teacher" MLIP into fast, system-specific "students", without any additional ab initio data. Our distilled models run ~40x faster, reproduce teacher-predicted structural observables, and produce stable 20 ns trajectories in days, rather than the months the teacher would require. Across a diverse set of sodium- and lithium-ion electrolytes, student-predicted self-diffusivities, ionic conductivities, and shear viscosities track experiment and outperform classical force-field predictions, establishing distillation as a practical route to accurate, long-timescale simulations necessary for high-throughput electrolyte screening.
Xinyue Jiang, Tong Li, Shiceng Zhang, Ke Chen, Zhu Xiao
Channel state information (CSI) prediction forecasts future channel states from historical observations, supporting transceiver design and resource allocation with reduced measurement overhead. However, existing deep learning predictors mainly encode channel knowledge in model parameters, which can limit their ability to represent diverse patterns of channel dynamics across scenes. In this paper, we propose RAG-CSI, a retrieval-enhanced Transformer framework that augments prediction with relevant historical channel knowledge. Specifically, we construct a global--local CSI knowledge store containing representative observations across scenes and historical observations from the current serving scene. We further develop joint state--dynamics retrieval (JSDR), which jointly characterizes channel states, phase dynamics, and amplitude dynamics to retrieve relevant CSI sequences. A Transformer predictor then uses cross-attention to fuse the retrieved knowledge with the current CSI history and predict future CSI with limited additional model parameters. Experiments on a multi-scene CSI dataset show overall improvements exceeding 10\% across all five evaluation metrics over the best baseline for each metric, including a 15.42\% reduction in normalized mean squared error.