Yang Z, Zhao Y M, Wang X, et al. Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization[C]//Proceedings of the AAAI Conference on Artificial Intelligence. 2026, 40(33): 27747-27755.（CCF A类会议）
Lu Y, Liu J, Bai J, Rong J, Qi J, Yang Z*. et al. Multi-Scale, Multi-Basis Wavelet Voting Network for Automatic Analysis of Fetal Heart Rate Signals[J]. IEEE Journal of Biomedical and Health Informatics, 2025.（新锐期刊分区表一区top）
Yang Z, Zhao Y M, Wang X, et al. Scalable crystal structure relaxation using an iteration-free deep generative model with uncertainty quantification [J]. Nature Communications, 2024, 15(1): 8148.(综合顶刊，中科院一区top，影响因子16.6009，入选Editors' Highlights)
Yang Z, Zhong W, Lv Q, et al. Interaction-Based Inductive Bias in Graph Neural Networks: Enhancing Protein-Ligand Binding Affinity Predictions From 3D Structures[J]. IEEE Transactions on Pattern Analysis and Machine Intelligence, 2024, DOI: 10.1109/TPAMI.2024.3400515. (人工智能旗舰期刊，中科院一区top，影响因子23.6004)
Yang Z, Wang X, Li Y, et al. Efficient equivariant model for machine learning interatomic potentials[J]. npj Computational Materials, 2025, 11(1): 49.（中科院一区top，AI4M顶刊，影响因子11.9, 入选featured article ）
Yang Z, Liu X, Zhang X, et al. Modeling crystal defects using defect informed neural networks[J]. npj Computational Materials, 2025, 11(1): 229. （中科院一区top，AI4M顶刊，影响因子11.9，与物理学诺奖得主Kostya S. Novoselov团队合作）
Zhong W, Yang Z, Chen C Y C. Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing[J]. Nature Communications, 2023, 14(1): 3009. (共同第一作者，综合顶刊，中科院一区top，影响因子16.6009)
Yang Z, Zhong W, Zhao L, et al. MGraphDTA: deep multiscale graph neural network for explainable drug-target binding affinity prediction[J]. Chemical Science, 2022, 13(3): 816-833. (AI for Science顶刊, 中科院一区top，影响因子8.4001，ESI高被引用论文)
Yang Z, Zhong W, Lv Q, et al. Learning size-adaptive molecular substructures for explainable drug-drug interaction prediction by substructure-aware graph neural network[J]. Chemical Science, 2022, 13(29): 8693-8703. (AI for Science顶刊, 中科院一区top, 影响因子8.4001)
Yang Z, Zhao L, Wu S, et al. Lung lesion localization of COVID-19 from chest CT image: A novel weakly supervised learning method[J]. IEEE Journal of Biomedical and Health Informatics, 2021, 25(6): 1864-1872.（生物医学工程顶刊，中科院二区top）
Yang Z, Zhong W, Lv Q, et al. Geometric interaction graph neural network for predicting protein-ligand binding affinities from 3D structures (GIGN)[J]. The Journal of Physical Chemistry Letters, 2023, 14: 2020-2033. (中科院二区top，ESI高被引用论文)
Yang Z, Zhong W, Zhao L, et al. ML-DTI: mutual learning mechanism for interpretable drug–target interaction prediction[J]. The Journal of Physical Chemistry Letters, 2021, 12(17): 4247-4261. (中科院二区top)
Yang Z, Zhong W, Lv Q, et al. Multitask deep learning with dynamic task balancing for quantum mechanical properties prediction[J]. Physical Chemistry Chemical Physics, 2022, 24(9): 5383-5393. (中科院三区)