Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift

25 November 2021

Kehang Han

Balaji Lakshminarayanan

Papers citing "Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift"

24 / 24 papers shown

Title
Backdoor Graph Condensation Jiahao Wu Ning Lu Zeiyu Dai Kun Wang Wenqi Fan Shengcai Liu Qing Li Ke Tang AAML DD 133 6 0 03 Jul 2024
Conditional Shift-Robust Conformal Prediction for Graph Neural Network Akansha Agrawal UQCV 207 1 0 20 May 2024
Uncertainty in Graph Neural Networks: A Survey Fangxin Wang Yuqing Liu Kay Liu Yibo Wang Sourav Medya Philip S. Yu AI4CE 112 10 0 11 Mar 2024
On Feature Collapse and Deep Kernel Learning for Single Forward Pass Uncertainty Joost R. van Amersfoort Lewis Smith Andrew Jesson Oscar Key Y. Gal UQCV 69 104 0 22 Feb 2021
Reliable Graph Neural Networks via Robust Aggregation Simon Geisler Daniel Zügner Stephan Günnemann AAML OOD 42 72 0 29 Oct 2020
Uncertainty-aware Attention Graph Neural Network for Defending Adversarial Attacks Boyuan Feng Yuke Wang Ziyi Wang Yufei Ding AAML 49 34 0 22 Sep 2020
Simple and Principled Uncertainty Estimation with Deterministic Deep Learning via Distance Awareness Jeremiah Zhe Liu Zi Lin Shreyas Padhy Dustin Tran Tania Bedrax-Weiss Balaji Lakshminarayanan UQCV BDL 168 451 0 17 Jun 2020
A benchmark study on reliable molecular supervised learning via Bayesian learning Doyeong Hwang Grace Lee Hanseok Jo Seyoul Yoon Seongok Ryu 56 9 0 12 Jun 2020
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction Lior Hirschfeld Kyle Swanson Kevin Kaichuang Yang Regina Barzilay Connor W. Coley 74 191 0 20 May 2020
Principal Neighbourhood Aggregation for Graph Nets Gabriele Corso Luca Cavalleri Dominique Beaini Pietro Lio Petar Velickovic GNN 111 668 0 12 Apr 2020
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding Kevin McCloskey E. Sigel S. Kearnes L. Xue Xia Tian ... C. Hupp Anthony D. Keefe Christopher J. Mulhern Ying Zhang Patrick F. Riley 85 104 0 31 Jan 2020
Can You Trust Your Model's Uncertainty? Evaluating Predictive Uncertainty Under Dataset Shift Yaniv Ovadia Emily Fertig Jie Jessie Ren Zachary Nado D. Sculley Sebastian Nowozin Joshua V. Dillon Balaji Lakshminarayanan Jasper Snoek UQCV 167 1,695 0 06 Jun 2019
Graph networks as learnable physics engines for inference and control Alvaro Sanchez-Gonzalez N. Heess Jost Tobias Springenberg J. Merel Martin Riedmiller R. Hadsell Peter W. Battaglia GNN AI4CE PINN OCL 207 600 0 04 Jun 2018
Regularisation of Neural Networks by Enforcing Lipschitz Continuity Henry Gouk E. Frank Bernhard Pfahringer M. Cree 170 478 0 12 Apr 2018
i-RevNet: Deep Invertible Networks J. Jacobsen A. Smeulders Edouard Oyallon 83 333 0 20 Feb 2018
Spectral Normalization for Generative Adversarial Networks Takeru Miyato Toshiki Kataoka Masanori Koyama Yuichi Yoshida ODL 155 4,440 0 16 Feb 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 479 20,164 0 30 Oct 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,455 0 04 Apr 2017
Improved Training of Wasserstein GANs Ishaan Gulrajani Faruk Ahmed Martín Arjovsky Vincent Dumoulin Aaron Courville GAN 207 9,548 0 31 Mar 2017
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 335 1,827 0 02 Mar 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 840 5,821 0 05 Dec 2016
Interaction Networks for Learning about Objects, Relations and Physics Peter W. Battaglia Razvan Pascanu Matthew Lai Danilo Jimenez Rezende Koray Kavukcuoglu AI4CE OCL PINN GNN 538 1,410 0 01 Dec 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 149 1,449 0 02 Mar 2016
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,352 0 30 Sep 2015