Pre-training Molecular Graph Representation with 3D Geometry

Pre-training Molecular Graph Representation with 3D Geometry

7 October 2021

Jian Tang

Papers citing "Pre-training Molecular Graph Representation with 3D Geometry"

19 / 169 papers shown

Title
Long Range Graph Benchmark Vijay Prakash Dwivedi Ladislav Rampášek Mikhail Galkin Alipanah Parviz Guy Wolf A. Luu Dominique Beaini 26 195 0 16 Jun 2022
Evaluating Self-Supervised Learning for Molecular Graph Embeddings Hanchen Wang Jean Kaddour Shengchao Liu Jian Tang Joan Lasenby Qi Liu 27 20 0 16 Jun 2022
Let Invariant Rationale Discovery Inspire Graph Contrastive Learning Sihang Li Xiang Wang An Zhang Y. Wu Xiangnan He Tat-Seng Chua 21 93 0 16 Jun 2022
KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction Han Li Dan Zhao Jianyang Zeng 25 60 0 02 Jun 2022
Pre-training via Denoising for Molecular Property Prediction Sheheryar Zaidi Michael Schaarschmidt James Martens Hyunjik Kim Yee Whye Teh Alvaro Sanchez-Gonzalez Peter W. Battaglia Razvan Pascanu Jonathan Godwin DiffM AI4CE 15 121 0 31 May 2022
3D Graph Contrastive Learning for Molecular Property Prediction Kisung Moon Sunyoung Kwon 15 17 0 31 May 2022
Triangular Contrastive Learning on Molecular Graphs MinGyu Choi Wonseok Shin Yijingxiu Lu Sun Kim 17 2 0 26 May 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 27 176 0 15 May 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 28 86 0 28 Mar 2022
Structured Multi-task Learning for Molecular Property Prediction Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 13 24 0 22 Feb 2022
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
A Survey of Pretraining on Graphs: Taxonomy, Methods, and Applications Jun-Xiong Xia Yanqiao Zhu Yuanqi Du Stan Z. Li VLM 30 41 0 16 Feb 2022
On Representation Knowledge Distillation for Graph Neural Networks Chaitanya K. Joshi Fayao Liu Xu Xun Jie Lin Chuan-Sheng Foo 27 54 0 09 Nov 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lió AI4CE 30 203 0 08 Oct 2021
Attentive Walk-Aggregating Graph Neural Networks M. F. Demirel Shengchao Liu Siddhant Garg Zhenmei Shi Yingyu Liang 87 9 0 06 Oct 2021
Multilingual Molecular Representation Learning via Contrastive Pre-training Zhihui Guo P. Sharma Andy Martinez Liang Du Robin Abraham 38 29 0 18 Sep 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 21 272 0 17 Jun 2021
Understanding self-supervised Learning Dynamics without Contrastive Pairs Yuandong Tian Xinlei Chen Surya Ganguli SSL 138 279 0 12 Feb 2021
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 172 1,775 0 02 Mar 2017