Contextual Molecule Representation Learning from Chemical Reaction
Knowledge

Contextual Molecule Representation Learning from Chemical Reaction Knowledge

21 February 2024

Papers citing "Contextual Molecule Representation Learning from Chemical Reaction Knowledge"

10 / 10 papers shown

Title
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 152 312 0 07 Oct 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin D. Burke 122 59 0 21 Sep 2021
Self-supervised Graph-level Representation Learning with Local and Global Structure Minghao Xu Hang Wang Bingbing Ni Hongyu Guo Jian Tang SSL 27 206 0 08 Jun 2021
OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs Weihua Hu Matthias Fey Hongyu Ren Maho Nakata Yuxiao Dong J. Leskovec AI4CE 55 403 0 17 Mar 2021
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 168 227 0 09 Dec 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 60 395 0 19 Oct 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 51 168 0 19 Feb 2020
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery Shion Honda Shoi Shi H. Ueda MedIm 48 172 0 12 Nov 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 81 1,305 0 02 Apr 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 173 7,554 0 01 Oct 2018