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Molecular Property Prediction: A Multilevel Quantum Interactions
  Modeling Perspective

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
ArXivPDFHTML

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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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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