Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning

3 February 2019

Papers citing "Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning"

6 / 6 papers shown

Title
Uncertainty in Graph Neural Networks: A Survey Fangxin Wang Yuqing Liu Kay Liu Yibo Wang Sourav Medya Philip S. Yu AI4CE 106 10 0 11 Mar 2024
Uncertainty-Aware Robust Learning on Noisy Graphs Shuyi Chen Kaize Ding Shixiang Zhu 77 5 0 14 Jun 2023
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization Izhar Wallach Abraham Heifets 39 139 0 20 Jun 2017
Low Data Drug Discovery with One-shot Learning Han Altae-Tran Bharath Ramsundar Aneesh S. Pappu Vijay S. Pande 89 686 0 10 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 147 2,921 0 07 Oct 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 203 3,345 0 30 Sep 2015