MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

Papers citing "MoleculeNet: A Benchmark for Molecular Machine Learning"

50 / 803 papers shown

Title
NEAR: Neighborhood Edge AggregatoR for Graph Classification Cheolhyeong Kim Haeseong Moon H. Hwang GNN 17 5 0 06 Sep 2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning Lixue Cheng Nikola B. Kovachki Matthew Welborn Thomas F. Miller 20 44 0 04 Sep 2019
Gated Graph Recursive Neural Networks for Molecular Property Prediction Hiroyuki Shindo Yuji Matsumoto GNN 28 15 0 31 Aug 2019
Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees Daniel Probst J. Reymond 11 204 0 16 Aug 2019
Sparse hierarchical representation learning on molecular graphs M. Bal Hagen Triendl Mariana Assmann M. Craig Lawrence Phillips J. Frost Usman Bashir Noor Shaker V. Stojevic GNN 13 1 0 06 Aug 2019
Molecular activity prediction using graph convolutional deep neural network considering distance on a molecular graph Masahito Ohue Ryota Keisuke Yanagisawa Y. Akiyama GNN 22 4 0 02 Jul 2019
Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models Guangyong Chen Pengfei Chen Chang-Yu Hsieh Chee-Kong Lee B. Liao ... J. Qiu Qiming Sun Jie Tang R. Zemel Shengyu Zhang 19 75 0 22 Jun 2019
Tight Certificates of Adversarial Robustness for Randomly Smoothed Classifiers Guang-He Lee Yang Yuan Shiyu Chang Tommi Jaakkola AAML 17 122 0 12 Jun 2019
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations Logan T. Ward Ben Blaiszik Ian Foster R. Assary B. Narayanan L. Curtiss AI4CE 17 39 0 07 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 35 201 0 02 Jun 2019
All SMILES Variational Autoencoder Zaccary Alperstein Artem Cherkasov J. Rolfe DRL 14 38 0 30 May 2019
Path-Augmented Graph Transformer Network Benson Chen Regina Barzilay Tommi Jaakkola ViT GNN 12 59 0 29 May 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 12 1,359 0 29 May 2019
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling Emmanuel Noutahi Dominique Beaini Julien Horwood Sébastien Giguère Prudencio Tossou AI4CE 22 34 0 28 May 2019
Incidence Networks for Geometric Deep Learning Marjan Albooyeh Daniele Bertolini Siamak Ravanbakhsh GNN 26 26 0 27 May 2019
Provably Powerful Graph Networks Haggai Maron Heli Ben-Hamu Hadar Serviansky Y. Lipman 25 563 0 27 May 2019
Graph Attribute Aggregation Network with Progressive Margin Folding Penghui Sun J. Qu Xiaoqing Lyu Haibin Ling Zhi Tang GNN 6 3 0 14 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 12 1,288 0 02 Apr 2019
Functional Transparency for Structured Data: a Game-Theoretic Approach Guang-He Lee Wengong Jin David Alvarez-Melis Tommi Jaakkola 24 19 0 26 Feb 2019
Topological Bayesian Optimization with Persistence Diagrams T. Shiraishi Tam Le H. Kashima M. Yamada 15 2 0 26 Feb 2019
Graph Warp Module: an Auxiliary Module for Boosting the Power of Graph Neural Networks in Molecular Graph Analysis Katsuhiko Ishiguro S. Maeda Masanori Koyama GNN 24 33 0 04 Feb 2019
Deep Learning on Attributed Graphs: A Journey from Graphs to Their Embeddings and Back M. Simonovsky BDL GNN 26 1 0 24 Jan 2019
LanczosNet: Multi-Scale Deep Graph Convolutional Networks Renjie Liao Zhizhen Zhao R. Urtasun R. Zemel GNN 25 227 0 06 Jan 2019
An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction Zhuyifan Ye Yilong Yang Xiaoshan Li Dongsheng Cao D. Ouyang 19 74 0 21 Dec 2018
Synergy Effect between Convolutional Neural Networks and the Multiplicity of SMILES for Improvement of Molecular Prediction Talia B. Kimber Sebastian Engelke Igor V. Tetko Eric Bruno Guillaume Godin 19 36 0 11 Dec 2018
Discovering Molecular Functional Groups Using Graph Convolutional Neural Networks Phillip E. Pope Soheil Kolouri Mohammad Rostami Charles E. Martin Heiko Hoffmann GNN 35 14 0 01 Dec 2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 197 633 0 29 Nov 2018
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images I. Cortés-Ciriano A. Bender MedIm 30 51 0 22 Nov 2018
CheMixNet: Mixed DNN Architectures for Predicting Chemical Properties using Multiple Molecular Representations Arindam Paul Dipendra Jha Reda Al-Bahrani W. Liao A. Choudhary Ankit Agrawal 19 43 0 14 Nov 2018
Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning Zois Boukouvalas Daniel C. Elton Peter W. Chung M. Fuge 25 9 0 01 Nov 2018
Automated Machine Learning: From Principles to Practices Quanming Yao Mengshuo Wang Hugo Jair Escalante Huan Zhao Qiang Yang 17 257 0 31 Oct 2018
Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks Christopher Morris Martin Ritzert Matthias Fey William L. Hamilton J. E. Lenssen Gaurav Rattan Martin Grohe GNN 97 1,606 0 04 Oct 2018
Capsule Networks for Protein Structure Classification and Prediction D. R. D. Jesus Julian Cuevas Wilson Rivera S. Crivelli GNN 17 16 0 22 Aug 2018
PADME: A Deep Learning-based Framework for Drug-Target Interaction Prediction Qingyuan Feng Evgenia V. Dueva Artem Cherkasov Martin Ester 21 82 0 25 Jul 2018
Simultaneous Coherent Structure Coloring facilitates interpretable clustering of scientific data by amplifying dissimilarity B. Husic Kristy L. Schlueter-Kuck J. Dabiri 14 8 0 12 Jul 2018
Hierarchical Visualization of Materials Space with Graph Convolutional Neural Networks T. Xie Jeffrey C. Grossman AI4CE 11 63 0 09 Jul 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 13 191 0 24 Jun 2018
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors M. Zaslavskiy S. Jégou Eric W. Tramel G. Wainrib 28 23 0 12 Jun 2018
PotentialNet for Molecular Property Prediction Evan N. Feinberg Debnil Sur Zhenqin Wu B. Husic Huanghao Mai Yang Li Saisai Sun Jianyi Yang Bharath Ramsundar Vijay S. Pande 21 357 0 12 Mar 2018
Edge Attention-based Multi-Relational Graph Convolutional Networks Chao Shang Qinqing Liu Ko-Shin Chen Jiangwen Sun Jin Lu Jinfeng Yi J. Bi GNN 35 93 0 14 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 35 335 0 18 Jan 2018
Adaptive Graph Convolutional Neural Networks Ruoyu Li Sheng Wang Feiyun Zhu Junzhou Huang GNN 26 746 0 10 Jan 2018
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 21 90 0 07 Dec 2017
A trans-disciplinary review of deep learning research for water resources scientists Chaopeng Shen AI4CE 33 682 0 06 Dec 2017
SMILES2Vec: An Interpretable General-Purpose Deep Neural Network for Predicting Chemical Properties Garrett B. Goh Nathan Oken Hodas Charles Siegel Abhinav Vishnu 22 139 0 06 Dec 2017
COMBINE: a novel drug discovery platform designed to capture insight and experience of users S. Cho 20 1 0 13 Nov 2017
Calibrated Boosting-Forest Haozhen Wu 19 0 0 16 Oct 2017
How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions? Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas Nathan Baker 22 47 0 05 Oct 2017
Learning Graph-Level Representation for Drug Discovery Junying Li Deng Cai Xiaofei He GNN AI4CE 23 115 0 12 Sep 2017
Learning Graph While Training: An Evolving Graph Convolutional Neural Network Ruoyu Li Junzhou Huang GNN 27 7 0 10 Aug 2017