Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions

14 July 2023

Papers citing "Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions"

23 / 23 papers shown

Title
Tractable Function-Space Variational Inference in Bayesian Neural Networks Tim G. J. Rudner Zonghao Chen Yee Whye Teh Y. Gal 122 44 0 28 Dec 2023
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 120 75 0 24 Jan 2022
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 113 1,033 0 19 Feb 2021
WILDS: A Benchmark of in-the-Wild Distribution Shifts Pang Wei Koh Shiori Sagawa Henrik Marklund Sang Michael Xie Marvin Zhang ... A. Kundaje Emma Pierson Sergey Levine Chelsea Finn Percy Liang OOD 225 1,445 0 14 Dec 2020
Array Programming with NumPy Charles R. Harris K. Millman S. Walt R. Gommers Pauli Virtanen ... Tyler Reddy Warren Weckesser Hameer Abbasi C. Gohlke T. Oliphant 156 14,995 0 18 Jun 2020
Distributionally Robust Neural Networks for Group Shifts: On the Importance of Regularization for Worst-Case Generalization Shiori Sagawa Pang Wei Koh Tatsunori B. Hashimoto Percy Liang OOD 108 1,248 0 20 Nov 2019
Invariant Risk Minimization Martín Arjovsky Léon Bottou Ishaan Gulrajani David Lopez-Paz OOD 195 2,242 0 05 Jul 2019
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 175 1,702 0 06 Jun 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 116 1,415 0 29 May 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 251 7,695 0 01 Oct 2018
A Survey on Deep Transfer Learning Chuanqi Tan F. Sun Tao Kong Wenchang Zhang Chao Yang Chunfang Liu 68 2,591 0 06 Aug 2018
UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction Leland McInnes John Healy James Melville 195 9,473 0 09 Feb 2018
Model-Agnostic Meta-Learning for Fast Adaptation of Deep Networks Chelsea Finn Pieter Abbeel Sergey Levine OOD 827 11,943 0 09 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 337 1,837 0 02 Mar 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 842 5,841 0 05 Dec 2016
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 813 3,293 0 24 Nov 2016
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 174 2,939 0 07 Oct 2016
Deep CORAL: Correlation Alignment for Deep Domain Adaptation Baochen Sun Kate Saenko OOD 105 3,165 0 06 Jul 2016
Domain-Adversarial Training of Neural Networks Yaroslav Ganin E. Ustinova Hana Ajakan Pascal Germain Hugo Larochelle François Laviolette M. Marchand Victor Lempitsky GAN OOD 390 9,515 0 28 May 2015
Weight Uncertainty in Neural Networks Charles Blundell Julien Cornebise Koray Kavukcuoglu Daan Wierstra UQCV BDL 192 1,892 0 20 May 2015
Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift Sergey Ioffe Christian Szegedy OOD 465 43,341 0 11 Feb 2015
Stochastic Variational Inference Matt Hoffman David M. Blei Chong-Jun Wang John Paisley BDL 262 2,627 0 29 Jun 2012
A Tutorial on Spectral Clustering U. V. Luxburg 290 10,543 0 01 Nov 2007