Dual-view Molecule Pre-training

17 June 2021

Papers citing "Dual-view Molecule Pre-training"

37 / 37 papers shown

Title
ChemDFM-X: Towards Large Multimodal Model for Chemistry Zihan Zhao B. Chen Jingpiao Li Lu Chen Liyang Wen ... Ziping Wan Yansi Li Zhongyang Dai Xin Chen Kai Yu AI4CE 181 5 0 03 Jan 2025
IOT: Instance-wise Layer Reordering for Transformer Structures Jinhua Zhu Lijun Wu Yingce Xia Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu 56 7 0 05 Mar 2021
Learn molecular representations from large-scale unlabeled molecules for drug discovery Pengyong Li Jun Wang Yixuan Qiao Hao Chen Yihuan Yu Xiaojun Yao Peng Gao Guotong Xie Sen Song GNN 54 30 0 21 Dec 2020
Molecular representation learning with language models and domain-relevant auxiliary tasks Benedek Fabian T. Edlich H. Gaspar Marwin H. S. Segler Joshua Meyers Marco Fiscato Mohamed Ahmed 66 128 0 26 Nov 2020
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 55 107 0 04 Nov 2020
An Image is Worth 16x16 Words: Transformers for Image Recognition at Scale Alexey Dosovitskiy Lucas Beyer Alexander Kolesnikov Dirk Weissenborn Xiaohua Zhai ... Matthias Minderer G. Heigold Sylvain Gelly Jakob Uszkoreit N. Houlsby ViT 637 41,003 0 22 Oct 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 85 407 0 19 Oct 2020
DeeperGCN: All You Need to Train Deeper GCNs Guohao Li Chenxin Xiong Ali K. Thabet Guohao Li GNN 189 442 0 13 Jun 2020
Bootstrap your own latent: A new approach to self-supervised Learning Jean-Bastien Grill Florian Strub Florent Altché Corentin Tallec Pierre Harvey Richemond ... M. G. Azar Bilal Piot Koray Kavukcuoglu Rémi Munos Michal Valko SSL 363 6,797 0 13 Jun 2020
Contrastive Multi-View Representation Learning on Graphs Kaveh Hassani Amir Hosein Khas Ahmadi SSL 227 1,302 0 10 Jun 2020
Multi-View Graph Neural Networks for Molecular Property Prediction Hehuan Ma Yatao Bian Yu Rong Wenbing Huang Tingyang Xu Wei-yang Xie Geyan Ye Junzhou Huang 90 44 0 17 May 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 50 154 0 28 Mar 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 72 169 0 19 Feb 2020
Incorporating BERT into Neural Machine Translation Jinhua Zhu Yingce Xia Lijun Wu Di He Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu FedML AIMat 42 359 0 17 Feb 2020
A Simple Framework for Contrastive Learning of Visual Representations Ting-Li Chen Simon Kornblith Mohammad Norouzi Geoffrey E. Hinton SSL 364 18,752 0 13 Feb 2020
Retrosynthesis Prediction with Conditional Graph Logic Network H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 59 182 0 06 Jan 2020
Momentum Contrast for Unsupervised Visual Representation Learning Kaiming He Haoqi Fan Yuxin Wu Saining Xie Ross B. Girshick SSL 199 12,074 0 13 Nov 2019
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery Shion Honda Shoi Shi H. Ueda MedIm 71 174 0 12 Nov 2019
Depth-Adaptive Transformer Maha Elbayad Jiatao Gu Edouard Grave Michael Auli 86 192 0 22 Oct 2019
RoBERTa: A Robustly Optimized BERT Pretraining Approach Yinhan Liu Myle Ott Naman Goyal Jingfei Du Mandar Joshi Danqi Chen Omer Levy M. Lewis Luke Zettlemoyer Veselin Stoyanov AIMat 627 24,431 0 26 Jul 2019
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective Chengqiang Lu Qi Liu Chao Wang Zhenya Huang Peize Lin Lixin He AI4CE 64 193 0 25 Jun 2019
Evaluating Protein Transfer Learning with TAPE Roshan Rao Nicholas Bhattacharya Neil Thomas Yan Duan Xi Chen John F. Canny Pieter Abbeel Yun S. Song SSL 86 796 0 19 Jun 2019
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 116 1,402 0 29 May 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 104 1,316 0 02 Apr 2019
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 103 739 0 06 Nov 2018
BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding Jacob Devlin Ming-Wei Chang Kenton Lee Kristina Toutanova VLM SSL SSeg 1.7K 94,770 0 11 Oct 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 52 195 0 24 Jun 2018
Image Transformer Niki Parmar Ashish Vaswani Jakob Uszkoreit Lukasz Kaiser Noam M. Shazeer Alexander Ku Dustin Tran ViT 133 1,679 0 15 Feb 2018
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 692 131,526 0 12 Jun 2017
Retrosynthetic reaction prediction using neural sequence-to-sequence models Bowen Liu Bharath Ramsundar Prasad Kawthekar Jade Shi Joseph Gomes Quang Luu Nguyen Stephen Ho Jack L. Sloane P. Wender Vijay S. Pande 55 418 0 06 Jun 2017
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 332 1,827 0 02 Mar 2017
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 617 29,051 0 09 Sep 2016
Deep Residual Learning for Image Recognition Kaiming He Xinming Zhang Shaoqing Ren Jian Sun MedIm 2.2K 193,878 0 10 Dec 2015
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 221 3,350 0 30 Sep 2015
Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift Sergey Ioffe Christian Szegedy OOD 463 43,289 0 11 Feb 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.8K 150,039 0 22 Dec 2014
Efficient Estimation of Word Representations in Vector Space Tomas Mikolov Kai Chen G. Corrado J. Dean 3DV 671 31,489 0 16 Jan 2013