Can Pre-trained Models Really Learn Better Molecular Representations for
AI-aided Drug Discovery?

Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?

21 August 2022

Papers citing "Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?"

15 / 15 papers shown

Title
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 110 74 0 24 Jan 2022
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 74 256 0 03 Oct 2021
Frustratingly Easy Transferability Estimation Long-Kai Huang Ying Wei Yu Rong Qiang Yang Junzhou Huang 84 58 0 17 Jun 2021
Do Transformers Really Perform Bad for Graph Representation? Chengxuan Ying Tianle Cai Shengjie Luo Shuxin Zheng Guolin Ke Di He Yanming Shen Tie-Yan Liu GNN 78 441 0 09 Jun 2021
Self-supervised Graph-level Representation Learning with Local and Global Structure Minghao Xu Hang Wang Bingbing Ni Hongyu Guo Jian Tang SSL 34 209 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 63 411 0 17 Mar 2021
LogME: Practical Assessment of Pre-trained Models for Transfer Learning Kaichao You Yong Liu Jianmin Wang Mingsheng Long 74 181 0 22 Feb 2021
LEEP: A New Measure to Evaluate Transferability of Learned Representations Cuong V Nguyen Tal Hassner Matthias Seeger Cédric Archambeau 69 215 0 27 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 60 169 0 19 Feb 2020
Exploiting Neuron and Synapse Filter Dynamics in Spatial Temporal Learning of Deep Spiking Neural Network Haowen Fang Amar Shrestha Ziyi Zhao Qinru Qiu 37 120 0 19 Feb 2020
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery Shion Honda Shoi Shi H. Ueda MedIm 65 174 0 12 Nov 2019
Transferability and Hardness of Supervised Classification Tasks Anh Tran Cuong V Nguyen Tal Hassner 164 165 0 21 Aug 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 99 1,398 0 29 May 2019
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 323 1,825 0 02 Mar 2017
FaceNet: A Unified Embedding for Face Recognition and Clustering Florian Schroff Dmitry Kalenichenko James Philbin 3DH 330 13,123 0 12 Mar 2015