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"

14 / 14 papers shown

Title
Uncertainty in Graph Neural Networks: A Survey Fangxin Wang Yuqing Liu Kay Liu Yibo Wang Sourav Medya Philip S. Yu AI4CE 48 8 0 11 Mar 2024
Uncertainty-Aware Robust Learning on Noisy Graphs Shuyi Chen Kaize Ding Shixiang Zhu 11 5 0 14 Jun 2023
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction Kuangqi Zhou Kaixin Wang Jiashi Feng Jian Tang Tingyang Xu Xinchao Wang 29 1 0 23 May 2022
Graph Posterior Network: Bayesian Predictive Uncertainty for Node Classification Maximilian Stadler Bertrand Charpentier Simon Geisler Daniel Zügner Stephan Günnemann UQCV BDL 41 80 0 26 Oct 2021
Distributed Representations of Atoms and Materials for Machine Learning Luis M. Antunes R. Grau‐Crespo K. Butler AI4CE 8 26 0 30 Jul 2021
Stein's Method Meets Computational Statistics: A Review of Some Recent Developments Andreas Anastasiou Alessandro Barp F. Briol B. Ebner Robert E. Gaunt ... Qiang Liu Lester W. Mackey Chris J. Oates Gesine Reinert Yvik Swan 22 35 0 07 May 2021
Gaussian Process Molecule Property Prediction with FlowMO Henry B. Moss Ryan-Rhys Griffiths 18 23 0 02 Oct 2020
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 30 625 0 01 Jul 2020
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Ryan-Rhys Griffiths Jake L. Greenfield Aditya R. Thawani Arian R. Jamasb Henry B. Moss Anthony Bourached Penelope Jones William McCorkindale Alexander A. Aldrick Matthew J. Fuchter Alpha A. Lee 25 13 0 28 Jun 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 19 7 0 17 Mar 2020
Predicting materials properties without crystal structure: Deep representation learning from stoichiometry Rhys E. A. Goodall A. Lee 13 253 0 01 Oct 2019
Concepts and Applications of Conformal Prediction in Computational Drug Discovery I. Cortés-Ciriano A. Bender 24 42 0 09 Aug 2019
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout I. Cortés-Ciriano A. Bender OOD 31 47 0 12 Apr 2019
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017