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

4 / 4 papers shown
Title
Fractional Denoising for 3D Molecular Pre-training
Fractional Denoising for 3D Molecular Pre-training
Shi Feng
Yuyan Ni
Yanyan Lan
Zhiming Ma
Wei-Ying Ma
DiffM
AI4CE
42
25
0
20 Jul 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
17
8
0
23 Nov 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
22
1
0
02 Mar 2022
MoleculeNet: A Benchmark for Molecular Machine Learning
MoleculeNet: A Benchmark for Molecular Machine Learning
Zhenqin Wu
Bharath Ramsundar
Evan N. Feinberg
Joseph Gomes
C. Geniesse
Aneesh S. Pappu
K. Leswing
Vijay S. Pande
OOD
169
1,775
0
02 Mar 2017
1