Assigning Confidence to Molecular Property Prediction

23 February 2021

Papers citing "Assigning Confidence to Molecular Property Prediction"

5 / 5 papers shown

Title
Materials Property Prediction with Uncertainty Quantification: A Benchmark Study Daniel Varivoda Rongzhi Dong Sadman Sadeed Omee Jianjun Hu AI4CE 28 20 0 04 Nov 2022
On scientific understanding with artificial intelligence Mario Krenn R. Pollice S. Guo Matteo Aldeghi Alba Cervera-Lierta ... Florian Hase A. Jinich AkshatKumar Nigam Zhenpeng Yao Alán Aspuru-Guzik 33 186 0 04 Apr 2022
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks Jonas Busk Peter Bjørn Jørgensen Arghya Bhowmik Mikkel N. Schmidt Ole Winther T. Vegge 28 49 0 13 Jul 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 29 51 0 07 Jun 2021
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 276 5,661 0 05 Dec 2016