Xinyu You

Xinyu You, Xiang Liu, Chuan-Shen Hu et al.

The discovery of novel functional materials is crucial in addressing the challenges of sustainable energy generation and climate change. Hybrid organic-inorganic perovskites (HOIPs) have gained attention for their exceptional optoelectronic properties in photovoltaics. Recently, geometric deep learning, particularly graph neural networks (GNNs), has shown strong potential in predicting material properties and guiding material design. However, traditional GNNs often struggle to capture the periodic structures and higher-order interactions prevalent in such systems. To address these limitations, we propose a novel representation based on quotient complexes (QCs) and introduce the Quotient Complex Transformer (QCformer) for material property prediction. A material structure is modeled as a quotient complex, which encodes both pairwise and many-body interactions via simplices of varying dimensions and captures material periodicity through a quotient operation. Our model leverages higher-order features defined on simplices and processes them using a simplex-based Transformer module. We pretrain QCformer on benchmark datasets such as the Materials Project and JARVIS, and fine-tune it on HOIP datasets. The results show that QCformer outperforms state-of-the-art models in HOIP property prediction, demonstrating its effectiveness. The quotient complex representation and QCformer model together contribute a powerful new tool for predictive modeling of perovskite materials.

Xinyu You, Xuanjie Li, Yuedong Xu et al.

Packet routing is one of the fundamental problems in computer networks in which a router determines the next-hop of each packet in the queue to get it as quickly as possible to its destination. Reinforcement learning (RL) has been introduced to design autonomous packet routing policies with local information of stochastic packet arrival and service. However, the curse of dimensionality of RL prohibits the more comprehensive representation of dynamic network states, thus limiting its potential benefit. In this paper, we propose a novel packet routing framework based on \emph{multi-agent} deep reinforcement learning (DRL) in which each router possess an \emph{independent} LSTM recurrent neural network for training and decision making in a \emph{fully distributed} environment. The LSTM recurrent neural network extracts routing features from rich information regarding backlogged packets and past actions, and effectively approximates the value function of Q-learning. We further allow each route to communicate periodically with direct neighbors so that a broader view of network state can be incorporated. Experimental results manifest that our multi-agent DRL policy can strike the delicate balance between congestion-aware and shortest routes, and significantly reduce the packet delivery time in general network topologies compared with its counterparts.