Xiao He - RankMe

23 papers A* 1A 1Journal 21

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Enhancing Diversity of Template-Free Retrosynthesis Prediction via Hierarchical Latent Variables. J. Chem. Inf. Model. Huibin Wang, Yueqing Zhang, Zehui Wang, Jiaxi Zhuang, Zixian Cheng, Ying Qian, Aimin Zhou, Sihua Peng, Xiao He
2026	J	`jnl`	MBERA: Multi-Branch Evolutionary Retrosynthesis Algorithm. Swarm Evol. Comput. Yan Zhang, Hao Hao, Shuai Wang, Jiaxi Zhuang, Hui Wang, Tiepeng Li, Yueqing Zhang, Ying Qian, Lianrui Hu, Shuanhu Gao, Xiao He, Aimin Zhou
2025	J	`jnl`	A Hyperbolic Discrete Diffusion 3D RNA Inverse Folding Model for Functional RNA Design. J. Chem. Inf. Model. Dongyue Hou, Shuai Zhang, Mengyao Ma, Hanbo Lin, Zheng Wan, Hui Zhao, Ruian Zhou, Xiao He, Xian Wei, Dianwen Ju, Xian Zeng
2025	J	`jnl`	Identification of a Novel Core Structure of Apo-Ido1 Inhibitors Through Virtual Screening and Preliminary Hit Optimization. J. Chem. Inf. Model. Yekui Yin, Meiqi He, Jianda Yue, Yaqi Li, Jiuxi Peng, Xiao Luo, Zhenyu Wang, Xiao He, Songping Liang, Zhonghua Liu, Ying Wang
2025	A*	`conf`	PDDFormer: Pairwise Distance Distribution Graph Transformer for Crystal Material Property Prediction. IJCAI Xiangxiang Shen, Zheng Wan, Lingfeng Wen, Licheng Sun, Jian Yang, Xuan Tang, Shing-Ho J. Lin, Xiao He, Mingsong Chen, Xian Wei
2025	J	`jnl`	RetroEA: An efficient evolutionary algorithm for retrosynthetic route planning. Swarm Evol. Comput. Yan Zhang, Hao Hao, Xiao He, Aimin Zhou
2025	J	`jnl`	Transfer Learning for Predicting ncRNA-Protein Interactions. J. Chem. Inf. Model. Yuao Zeng, Lamei Liu, Danyang Xiong, Zheng Wan, Zedong Bi, Xian Zeng, Xian Wei, Xiao He
2024	J	`jnl`	Evolutionary Retrosynthetic Route Planning [Research Frontier]. IEEE Comput. Intell. Mag. Yan Zhang, Xiao He, Shuanhu Gao, Aimin Zhou, Hao Hao
2024	J	`jnl`	Graph Curvature Flow-Based Masked Attention. J. Chem. Inf. Model. Yili Chen, Zheng Wan, Yangyang Li, Xiao He, Xian Wei, Jun Han
2024	A	`conf`	Pushing the Limit of Quantum Mechanical Simulation to the Raman Spectra of a Biological System with 100 Million Atoms. SC Honghui Shang, Ying Liu, Zhikun Wu, Zhenchuan Chen, Jinfeng Liu, Meiyue Shao, Yingzhou Li, Bowen Kan, Huimin Cui, Xiaobing Feng, Yunquan Zhang, Donald G. Truhlar, Hong An, Xiao He, Jinlong Yang
2024	J	`jnl`	Teaching spin symmetry while learning neural network wave functions. Nat. Comput. Sci. Yongle Li, Yuhao Chen, Xiao He
2024	J	`jnl`	Zeoformer: Coarse-Grained Periodic Graph Transformer for OSDA-Zeolite Affinity Prediction. CoRR Xiangxiang Shen, Zheng Wan, Lingfeng Wen, Licheng Sun, Ou Yang Ming Jie, Xuan Tang, Xian Zeng, Mingsong Chen, Xiao He, Xian Wei
2023	J	`jnl`	Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening. J. Chem. Inf. Model. Lan Yu, Xiao He, Xiaomin Fang, Lihang Liu, Jinfeng Liu
2023	J	`jnl`	Discovery of Mcl-1 inhibitors through virtual screening, molecular dynamics simulations and in vitro experiments. Comput. Biol. Medicine Jianda Yue, Yaqi Li, Fengjiao Li, Peng Zhang, Yimin Li, Jiawei Xu, Qianqian Zhang, Cheng Zhang, Xiao He, Ying Wang, Zhonghua Liu
2023	J	`jnl`	Evolutionary Retrosynthetic Route Planning. CoRR Yan Zhang, Hao Hao, Xiao He, Shuanhu Gao, Aimin Zhou
2023	J	`jnl`	Supervised learning of a chemistry functional with damped dispersion. Nat. Comput. Sci. Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G. Truhlar, Ying Wang, Xiao He
2022	J	`jnl`	Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation. Comput. Biol. Chem. Yimin Li, Yaqi Li, Chao Ning, Jianda Yue, Cheng Zhang, Xiao He, Ying Wang, Zhonghua Liu
2021	J	`jnl`	DeepBSP - a Machine Learning Method for Accurate Prediction of Protein-Ligand Docking Structures. J. Chem. Inf. Model. Jingxiao Bao, Xiao He, John Z. H. Zhang
2020	J	`jnl`	Development of a New Scoring Function for Virtual Screening: APBScore. J. Chem. Inf. Model. Jingxiao Bao, Xiao He, John Z. H. Zhang
2018	J	`jnl`	Fragment-based quantum mechanical calculation of protein-protein binding affinities. J. Comput. Chem. Yaqian Wang, Jinfeng Liu, Jinjin Li, Xiao He
2016	J	`jnl`	A Semiautomated Structure-Based Method To Predict Substrates of Enzymes via Molecular Docking: A Case Study with J. Chem. Inf. Model. Zhiqiang Yao, Lujia Zhang, Bei Gao, Dongbing Cui, Fengqing Wang, Xiao He, John Z. H. Zhang, Dongzhi Wei
2016	J	`jnl`	PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity. J. Chem. Inf. Model. Xiao Liu, Jinfeng Liu, Tong Zhu, Lujia Zhang, Xiao He, John Z. H. Zhang
2013	J	`jnl`	Improving the Scoring of Protein-Ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization. J. Chem. Inf. Model. Jinfeng Liu, Xiao He, John Z. H. Zhang