1k citations · 1k across the 15 of their papers we have counts for
5 papers · 1 filter
Energy-Guided Generative Modeling for Low-Energy Molecular Structure Discovery
Guikun Xu, Xiaohan Yi, Ziqiao Meng +2
Exploring molecular energy landscapes and identifying ground-state conformations are central challenges in computational chemistry. However, generating diverse low-energy conformer…
Continual Optimization with Symmetry Teleportation for Multi-Task Learning
Zhipeng Zhou, Ziqiao Meng, Pengcheng Wu +2
Multi-task learning (MTL) is a widely explored paradigm that enables the simultaneous learning of multiple tasks using a single model. Despite numerous solutions, the key issues of…
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges
Ziqiao Meng, Peilin Zhao, Yang Yu +1
Reaction and retrosynthesis prediction are fundamental tasks in computational chemistry that have recently garnered attention from both the machine learning and drug discovery comm…
Graph-adaptive Rectified Linear Unit for Graph Neural Networks
Yifei Zhang, Hao Zhu, Ziqiao Meng +2
Graph Neural Networks (GNNs) have achieved remarkable success by extending traditional convolution to learning on non-Euclidean data. The key to the GNNs is adopting the neural mes…
FeatureNorm: L2 Feature Normalization for Dynamic Graph Embedding
Menglin Yang, Ziqiao Meng, Irwin King
Dynamic graphs arise in a plethora of practical scenarios such as social networks, communication networks, and financial transaction networks. Given a dynamic graph, it is fundamen…