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Graph-based Molecular Representation Learning
v1v2v3 (latest)

Graph-based Molecular Representation Learning

International Joint Conference on Artificial Intelligence (IJCAI), 2022
8 July 2022
Zhichun Guo
Kehan Guo
B. Nan
Yijun Tian
Roshni G. Iyer
Yihong Ma
Olaf Wiest
Xiangliang Zhang
Wei Wang
Chuxu Zhang
Nitesh Chawla
    AI4CE
ArXiv (abs)PDFHTML

Papers citing "Graph-based Molecular Representation Learning"

29 / 29 papers shown
Title
MMM: Quantum-Chemical Molecular Representation Learning for Combinatorial Drug Recommendation
MMM: Quantum-Chemical Molecular Representation Learning for Combinatorial Drug Recommendation
Chongmyung Kwon
Yujin Kim
Seoeun Park
Yunji Lee
Charmgil Hong
109
0
0
09 Oct 2025
Flow-Based Fragment Identification via Binding Site-Specific Latent Representations
Flow-Based Fragment Identification via Binding Site-Specific Latent Representations
Rebecca M. Neeser
Ilia Igashov
Arne Schneuing
Michael M. Bronstein
Philippe Schwaller
Bruno Correia
89
0
0
16 Sep 2025
NovoMolGen: Rethinking Molecular Language Model Pretraining
NovoMolGen: Rethinking Molecular Language Model Pretraining
Kamran Chitsaz
Roshan Balaji
Quentin Fournier
Nirav Pravinbhai Bhatt
Sarath Chandar
AI4CE
247
0
0
19 Aug 2025
Multi-Modal Molecular Representation Learning via Structure Awareness
Multi-Modal Molecular Representation Learning via Structure AwarenessIEEE Transactions on Image Processing (IEEE TIP), 2025
Rong Yin
Ruyue Liu
Xiaoshuai Hao
Xingrui Zhou
Wenshu Fan
Can Ma
Weiping Wang
250
0
0
09 May 2025
Combining GCN Structural Learning with LLM Chemical Knowledge for Enhanced Virtual Screening
Combining GCN Structural Learning with LLM Chemical Knowledge for Enhanced Virtual ScreeningJournal of Chemical Information and Modeling (JCIM), 2025
Radia Berreziga
Mohammed Brahimi
Khairedine Kraim
Hamid Azzoune
775
1
0
24 Apr 2025
MV-CLAM: Multi-View Molecular Interpretation with Cross-Modal Projection via Language Model
Sumin Ha
Jun Hyeong Kim
Yinhua Piao
Sun Kim
311
2
0
23 Feb 2025
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and BeyondInternational Joint Conference on Artificial Intelligence (IJCAI), 2024
Kehan Guo
Yili Shen
Gisela Abigail Gonzalez-Montiel
Yue Huang
Yujun Zhou
...
Zhichun Guo
Prayel Das
Nitesh Chawla
Olaf Wiest
Wei Wei
827
6
0
14 Feb 2025
Graph Condensation: A Survey
Graph Condensation: A SurveyIEEE Transactions on Knowledge and Data Engineering (TKDE), 2024
Xin Gao
Junliang Yu
Wei Jiang
Tong Chen
Wentao Zhang
Hongzhi Yin
DD
401
26
0
28 Jan 2025
Contrastive Graph Condensation: Advancing Data Versatility through Self-Supervised Learning
Contrastive Graph Condensation: Advancing Data Versatility through Self-Supervised LearningKnowledge Discovery and Data Mining (KDD), 2024
Xinyi Gao
Yayong Li
Tong Chen
Guanhua Ye
Feiyu Xiong
Hongzhi Yin
398
5
0
26 Nov 2024
EditRoom: LLM-parameterized Graph Diffusion for Composable 3D Room Layout Editing
EditRoom: LLM-parameterized Graph Diffusion for Composable 3D Room Layout EditingInternational Conference on Learning Representations (ICLR), 2024
Kaizhi Zheng
Xiaotong Chen
Xuehai He
Jing Gu
Linjie Li
Zhengyuan Yang
Kevin Qinghong Lin
Jianfeng Wang
Lijuan Wang
Xin Eric Wang
KELMDiffM
200
6
0
03 Oct 2024
RobGC: Towards Robust Graph Condensation
RobGC: Towards Robust Graph CondensationIEEE Transactions on Knowledge and Data Engineering (TKDE), 2024
Xinyi Gao
Hongzhi Yin
Tong Chen
Guanhua Ye
Wentao Zhang
Tengjiao Wang
AAML
455
7
0
19 Jun 2024
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose
Michael Kilgour
Mark Tuckerman
Jutta Rogal
322
2
0
22 May 2024
Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey
Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey
Qizhi Pei
Lijun Wu
Ran Bi
Jinhua Zhu
Yue Wang
Guoqing Liu
Tao Qin
Lijun Wu
Rui Yan
AI4CE
281
22
0
03 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
Jiaqi Han
Jiacheng Cen
Liming Wu
Zongzhao Li
Xiangzhe Kong
...
Zhewei Wei
Deli Zhao
Yu Rong
Wenbing Huang
Wenbing Huang
AI4CE
541
48
0
01 Mar 2024
Node Duplication Improves Cold-start Link Prediction
Node Duplication Improves Cold-start Link Prediction
Zhichun Guo
Tong Zhao
Yozen Liu
Kaiwen Dong
William Shiao
Mingxuan Ju
Neil Shah
Nitesh Chawla
AI4CE
260
4
0
15 Feb 2024
MultiModal-Learning for Predicting Molecular Properties: A Framework
  Based on Image and Graph Structures
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures
Zhuoyuan Wang
Jiacong Mi
Shan Lu
Jieyue He
167
2
0
28 Nov 2023
Similar Document Template Matching Algorithm
Similar Document Template Matching Algorithm
Harshitha Yenigalla
Bommareddy Revanth Srinivasa Reddy
Batta Venkata Rahul
Nannapuraju Hemanth Raju
53
0
0
21 Nov 2023
SGOOD: Substructure-enhanced Graph-Level Out-of-Distribution Detection
SGOOD: Substructure-enhanced Graph-Level Out-of-Distribution DetectionInternational Conference on Information and Knowledge Management (CIKM), 2023
Zhihao Ding
Jieming Shi
Shiqi Shen
Xuequn Shang
Jiannong Cao
Zhipeng Wang
Zhi Gong
OODDOOD
179
6
0
16 Oct 2023
GPT-MolBERTa: GPT Molecular Features Language Model for molecular
  property prediction
GPT-MolBERTa: GPT Molecular Features Language Model for molecular property prediction
Suryanarayanan Balaji
Rishikesh Magar
Yayati Jadhav
and Amir Barati Farimani
429
17
0
20 Sep 2023
What can Large Language Models do in chemistry? A comprehensive
  benchmark on eight tasks
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasksNeural Information Processing Systems (NeurIPS), 2023
Taicheng Guo
Kehan Guo
B. Nan
Zhengwen Liang
Zhichun Guo
Nitesh Chawla
Olaf Wiest
Xiangliang Zhang
ELM
474
206
0
27 May 2023
A Survey on Spectral Graph Neural Networks
A Survey on Spectral Graph Neural Networks
Deyu Bo
Xiao Wang
Yang Liu
Yuan Fang
Yawen Li
Chuan Shi
212
36
0
11 Feb 2023
Generative Diffusion Models on Graphs: Methods and Applications
Generative Diffusion Models on Graphs: Methods and ApplicationsInternational Joint Conference on Artificial Intelligence (IJCAI), 2023
Junfeng Fang
Wenqi Fan
Yunqing Liu
Jiatong Li
Hang Li
Hui Liu
Shucheng Zhou
Qing Li
MedImDiffM
337
83
0
06 Feb 2023
Target specific peptide design using latent space approximate trajectory
  collector
Target specific peptide design using latent space approximate trajectory collector
Tong Lin
Sijie Chen
R. Basu
D. Pei
Xiaolin Cheng
Levent Burak Kara
147
2
0
02 Feb 2023
Link Prediction with Non-Contrastive Learning
Link Prediction with Non-Contrastive LearningInternational Conference on Learning Representations (ICLR), 2022
William Shiao
Zhichun Guo
Tong Zhao
Evangelos E. Papalexakis
Yozen Liu
Neil Shah
410
20
0
25 Nov 2022
Boosting Graph Neural Networks via Adaptive Knowledge Distillation
Boosting Graph Neural Networks via Adaptive Knowledge DistillationAAAI Conference on Artificial Intelligence (AAAI), 2022
Zhichun Guo
Chunhui Zhang
Yujie Fan
Yijun Tian
Chuxu Zhang
Nitesh Chawla
206
46
0
12 Oct 2022
Empowering Graph Representation Learning with Test-Time Graph
  Transformation
Empowering Graph Representation Learning with Test-Time Graph TransformationInternational Conference on Learning Representations (ICLR), 2022
Wei Jin
Tong Zhao
Jiayu Ding
Yozen Liu
Shucheng Zhou
Neil Shah
OOD
343
77
0
07 Oct 2022
Predicting Cellular Responses with Variational Causal Inference and Refined Relational Information
Predicting Cellular Responses with Variational Causal Inference and Refined Relational InformationInternational Conference on Learning Representations (ICLR), 2022
Yulun Wu
Robert A. Barton
Zichen Wang
V. Ioannidis
Carlo De Donno
Layne Price
L. Voloch
George Karypis
BDLCML
472
17
0
30 Sep 2022
Molecule Generation for Drug Design: a Graph Learning Perspective
Molecule Generation for Drug Design: a Graph Learning PerspectiveFundamental Research (FR), 2022
Nianzu Yang
Huaijin Wu
Xiaoyong Pan
Ye Yuan
Junchi Yan
316
29
0
18 Feb 2022
Improving Molecular Representation Learning with Metric
  Learning-enhanced Optimal Transport
Improving Molecular Representation Learning with Metric Learning-enhanced Optimal TransportPatterns (Patterns), 2022
Fang Wu
Nicolas Courty
Shuting Jin
Stan Z. Li
OODOT
355
13
0
13 Feb 2022
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