Title
Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction? Jun Xia Lecheng Zhang Xiao Zhu Stan Z. Li 103 3 0 30 Jun 2023
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 215 148 0 06 Dec 2021
Masked Autoencoders Are Scalable Vision Learners Kaiming He Xinlei Chen Saining Xie Yanghao Li Piotr Dollár Ross B. Girshick ViT TPM 477 7,819 0 11 Nov 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lio AI4CE 92 208 0 08 Oct 2021
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 188 319 0 07 Oct 2021
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 83 259 0 03 Oct 2021
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction Xiaomin Fang Lihang Liu Jieqiong Lei Donglong He Shanzhuo Zhang Jingbo Zhou Fan Wang Hua Wu Haifeng Wang AI4CE 58 450 0 11 Jun 2021
ViLT: Vision-and-Language Transformer Without Convolution or Region Supervision Wonjae Kim Bokyung Son Ildoo Kim VLM CLIP 134 1,757 0 05 Feb 2021
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 673 41,430 0 22 Oct 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 92 410 0 19 Oct 2020
Language Models are Few-Shot Learners Tom B. Brown Benjamin Mann Nick Ryder Melanie Subbiah Jared Kaplan ... Christopher Berner Sam McCandlish Alec Radford Ilya Sutskever Dario Amodei BDL 880 42,379 0 28 May 2020
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 677 24,541 0 26 Jul 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 118 1,415 0 29 May 2019
BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding Jacob Devlin Ming-Wei Chang Kenton Lee Kristina Toutanova VLM SSL SSeg 1.8K 95,175 0 11 Oct 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 354 1,369 0 12 Feb 2018
Deeper Insights into Graph Convolutional Networks for Semi-Supervised Learning Qimai Li Zhichao Han Xiao-Ming Wu GNN SSL 194 2,830 0 22 Jan 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 481 20,233 0 30 Oct 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 598 7,488 0 04 Apr 2017
Grad-CAM: Visual Explanations from Deep Networks via Gradient-based Localization Ramprasaath R. Selvaraju Michael Cogswell Abhishek Das Ramakrishna Vedantam Devi Parikh Dhruv Batra FAtt 325 20,086 0 07 Oct 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 665 29,156 0 09 Sep 2016