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1906.11081
Cited By
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective
25 June 2019
Chengqiang Lu
Qi Liu
Chao Wang
Zhenya Huang
Peize Lin
Lixin He
AI4CE
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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
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