Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective

25 June 2019

Qi Liu

Papers citing "Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective"

31 / 31 papers shown

Title
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Fan Zhang Yaorui Shi Xuben Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 2025
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 19 7 0 28 Dec 2023
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 22 1 0 17 Nov 2023
Identifying Semantic Component for Robust Molecular Property Prediction Zijian Li Zunhong Xu Ruichu Cai Zhenhui Yang Yuguang Yan Zhifeng Hao Guan-Hong Chen Kun Zhang 23 9 0 08 Nov 2023
ADMEOOD: Out-of-Distribution Benchmark for Drug Property Prediction Shuoying Wei Xinlong Wen Lida Zhu Songquan Li Rongbo Zhu OOD 22 1 0 11 Oct 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 27 7 0 28 Sep 2023
Towards Semi-supervised Universal Graph Classification Xiao Luo Yusheng Zhao Yifang Qin Wei Ju Ming Zhang 30 30 0 31 May 2023
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning Jiahao Chen Yurou Liu Jiangmeng Li Bing-Huang Su Jirong Wen 29 0 0 22 May 2023
TGNN: A Joint Semi-supervised Framework for Graph-level Classification Wei Ju Xiao Luo Meng Qu Yifan Wang C. L. Philip Chen Minghua Deng Xiansheng Hua Ming Zhang 21 34 0 23 Apr 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 25 55 0 10 Apr 2023
InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems Fang Wu Huiling Qin Siyuan Li Stan Z. Li Xianyuan Zhan Jinbo Xu 24 5 0 08 Apr 2023
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander ... D. Beker Andrew Fitzgibbon Shenyang Huang Ladislav Rampášek Dominique Beaini 32 8 0 06 Feb 2023
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 20 8 0 23 Nov 2022
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 54 67 0 14 Jul 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 38 89 0 17 Jun 2022
Discovering and Explaining the Representation Bottleneck of Graph Neural Networks from Multi-order Interactions Fang Wu Siyuan Li Lirong Wu Dragomir R. Radev Stan Z. Li 27 2 0 15 May 2022
Graph Neural Networks Designed for Different Graph Types: A Survey J. M. Thomas Alice Moallemy-Oureh Silvia Beddar-Wiesing Clara Holzhuter 26 29 0 06 Apr 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 43 78 0 18 Feb 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 34 186 0 05 Feb 2022
Geometric Transformer for End-to-End Molecule Properties Prediction Yoni Choukroun Lior Wolf AI4CE ViT 25 16 0 26 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 36 54 0 04 Oct 2021
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 32 249 0 03 Oct 2021
Learning Attributed Graph Representations with Communicative Message Passing Transformer Jianwen Chen Shuangjia Zheng Ying Song Jiahua Rao Yuedong Yang 22 46 0 19 Jul 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 24 272 0 17 Jun 2021
Dual-view Molecule Pre-training Jinhua Zhu Yingce Xia Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 27 51 0 17 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 21 100 0 09 Jun 2021
Few-Shot Graph Learning for Molecular Property Prediction Zhichun Guo Chuxu Zhang W. Yu John E. Herr Olaf Wiest Meng Jiang Nitesh V. Chawla AI4CE 116 169 0 16 Feb 2021
Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction Jingbo Zhou Shuangli Li Liang Huang Haoyi Xiong Fan Wang Tong Xu Hui Xiong Dejing Dou GNN 26 12 0 17 Dec 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 29 62 0 26 Sep 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Tingyang Xu Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 16 25 0 18 Jun 2020
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 253 3,239 0 24 Nov 2016