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Learn molecular representations from large-scale unlabeled molecules for
  drug discovery

Learn molecular representations from large-scale unlabeled molecules for drug discovery

21 December 2020
Pengyong Li
Jun Wang
Yixuan Qiao
Hao Chen
Yihuan Yu
Xiaojun Yao
Peng Gao
Guotong Xie
Sen Song
    GNN
ArXiv (abs)PDFHTML

Papers citing "Learn molecular representations from large-scale unlabeled molecules for drug discovery"

12 / 12 papers shown
3D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding
3D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding
Chang Wu
Zhiyuan Liu
Wen Shu
Liang Wang
Yanchen Luo
Wenqiang Lei
Yatao Bian
Junfeng Fang
Xiang Wang
285
0
0
19 Oct 2025
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining
Shaoheng Yan
Zian Li
Muhan Zhang
AI4CE
326
2
0
16 Jun 2025
Pre-trained Molecular Language Models with Random Functional Group
  Masking
Pre-trained Molecular Language Models with Random Functional Group Masking
Tianhao Peng
Yuchen Li
Xuhong Li
Jiang Bian
Bo Han
Ning Sui
Shahid Mumtaz
Yanwu Xu
Lingyu Kong
Haoyi Xiong
AI4CE
262
4
0
03 Nov 2024
Mol-PECO: a deep learning model to predict human olfactory perception
  from molecular structures
Mol-PECO: a deep learning model to predict human olfactory perception from molecular structuresnpj Systems Biology and Applications (npj Syst Biol Appl), 2023
Mengji Zhang
Yusuke Hiki
Akira Funahashi
Tetsuya J. Kobayashi
157
6
0
21 May 2023
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for
  Molecular Property Prediction
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction
Liang Zeng
Lanqing Li
Jian Li
240
5
0
03 May 2023
Large AI Models in Health Informatics: Applications, Challenges, and the
  Future
Large AI Models in Health Informatics: Applications, Challenges, and the FutureIEEE journal of biomedical and health informatics (IEEE JBHI), 2023
Jianing Qiu
Lin Li
Jiankai Sun
Jiachuan Peng
Peilun Shi
...
Bo Xiao
Wu Yuan
Ningli Wang
Dong Xu
Benny Lo
AI4MHLM&MA
355
199
0
21 Mar 2023
Supervised Pretraining for Molecular Force Fields and Properties
  Prediction
Supervised Pretraining for Molecular Force Fields and Properties Prediction
Yantao Du
Weihao Gao
Wen Xiao
Zhirui Wang
Chong Wang
Liang Xiang
AI4CE
189
9
0
23 Nov 2022
Improving Molecular Pretraining with Complementary Featurizations
Improving Molecular Pretraining with Complementary Featurizations
Yanqiao Zhu
Dingshuo Chen
Yuanqi Du
Yingze Wang
Qiang Liu
Shu Wu
AI4CE
287
8
0
29 Sep 2022
ChemBERTa-2: Towards Chemical Foundation Models
ChemBERTa-2: Towards Chemical Foundation Models
Walid Ahmad
Elana Simon
Seyone Chithrananda
Gabriel Grand
Bharath Ramsundar
AI4CE
396
267
0
05 Sep 2022
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug
  Discovery for Cancer
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer
Xianbin Ye
Ziliang Li
Fei Ma
Z. Yi
Pengyong Li
Jun Wang
Peng Gao
Yixuan Qiao
Guotong Xie
217
1
0
02 Mar 2022
Dual-view Molecule Pre-training
Dual-view Molecule Pre-training
Jinhua Zhu
Ziheng Lu
Tao Qin
Wen-gang Zhou
Houqiang Li
Tie-Yan Liu
AI4CE
309
55
0
17 Jun 2021
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for
  Property Prediction
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property PredictionNature Machine Intelligence (Nat. Mach. Intell.), 2021
Xiaomin Fang
Lihang Liu
Jieqiong Lei
Donglong He
Shanzhuo Zhang
Jingbo Zhou
Fan Wang
Hua Wu
Haifeng Wang
AI4CE
349
606
0
11 Jun 2021
1
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