Yifan Wang

Shaswat Mohanty, Yifan Wang, Wei Cai

Machine-learned force fields (MLFFs) promise to offer a computationally efficient alternative to ab initio simulations for complex molecular systems. However, ensuring their generalizability beyond training data is crucial for their wide application in studying solid materials. This work investigates the ability of a graph neural network (GNN)-based MLFF, trained on Lennard-Jones Argon, to describe solid-state phenomena not explicitly included during training. We assess the MLFF's performance in predicting phonon density of states (PDOS) for a perfect face-centered cubic (FCC) crystal structure at both zero and finite temperatures. Additionally, we evaluate vacancy migration rates and energy barriers in an imperfect crystal using direct molecular dynamics (MD) simulations and the string method. Notably, vacancy configurations were absent from the training data. Our results demonstrate the MLFF's capability to capture essential solid-state properties with good agreement to reference data, even for unseen configurations. We further discuss data engineering strategies to enhance the generalizability of MLFFs. The proposed set of benchmark tests and workflow for evaluating MLFF performance in describing perfect and imperfect crystals pave the way for reliable application of MLFFs in studying complex solid-state materials.

Xingzhou Zhang, Yifan Wang, Sidi Lu et al.

In the last five years, edge computing has attracted tremendous attention from industry and academia due to its promise to reduce latency, save bandwidth, improve availability, and protect data privacy to keep data secure. At the same time, we have witnessed the proliferation of AI algorithms and models which accelerate the successful deployment of intelligence mainly in cloud services. These two trends, combined together, have created a new horizon: Edge Intelligence (EI). The development of EI requires much attention from both the computer systems research community and the AI community to meet these demands. However, existing computing techniques used in the cloud are not applicable to edge computing directly due to the diversity of computing sources and the distribution of data sources. We envision that there missing a framework that can be rapidly deployed on edge and enable edge AI capabilities. To address this challenge, in this paper we first present the definition and a systematic review of EI. Then, we introduce an Open Framework for Edge Intelligence (OpenEI), which is a lightweight software platform to equip edges with intelligent processing and data sharing capability. We analyze four fundamental EI techniques which are used to build OpenEI and identify several open problems based on potential research directions. Finally, four typical application scenarios enabled by OpenEI are presented.