Achieving Well-Informed Decision-Making in Drug Discovery: A
Comprehensive Calibration Study using Neural Network-Based Structure-Activity
Models

Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models

19 July 2024

Hannah Rosa Friesacher

Lewis H. Mervin

Papers citing "Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models"

16 / 16 papers shown

Title
On Second-Order Scoring Rules for Epistemic Uncertainty Quantification Viktor Bengs Eyke Hüllermeier Willem Waegeman UQCV 273 26 0 30 Jan 2023
A Consistent and Differentiable Lp Canonical Calibration Error Estimator Teodora Popordanoska Raphael Sayer Matthew B. Blaschko UQCV 77 34 0 13 Oct 2022
SparseChem: Fast and accurate machine learning model for small molecules Adam Arany Jaak Simm M. Oldenhof Yves Moreau 31 7 0 09 Mar 2022
Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift Kehang Han Balaji Lakshminarayanan J. Liu OOD GNN 60 33 0 25 Nov 2021
Revisiting the Calibration of Modern Neural Networks Matthias Minderer Josip Djolonga Rob Romijnders F. Hubis Xiaohua Zhai N. Houlsby Dustin Tran Mario Lucic UQCV 98 366 0 15 Jun 2021
What Are Bayesian Neural Network Posteriors Really Like? Pavel Izmailov Sharad Vikram Matthew D. Hoffman A. Wilson UQCV BDL 72 385 0 29 Apr 2021
A Review of Uncertainty Quantification in Deep Learning: Techniques, Applications and Challenges Moloud Abdar Farhad Pourpanah Sadiq Hussain Dana Rezazadegan Li Liu ... Xiaochun Cao Abbas Khosravi U. Acharya V. Makarenkov S. Nahavandi BDL UQCV 341 1,922 0 12 Nov 2020
Scaling Hamiltonian Monte Carlo Inference for Bayesian Neural Networks with Symmetric Splitting Adam D. Cobb Brian Jalaian BDL 68 76 0 14 Oct 2020
Uncertainty Quantification and Deep Ensembles R. Rahaman Alexandre Hoang Thiery UQCV 83 152 0 17 Jul 2020
Benchmarking the Neural Linear Model for Regression Sebastian W. Ober C. Rasmussen BDL 72 42 0 18 Dec 2019
Deep Ensembles: A Loss Landscape Perspective Stanislav Fort Huiyi Hu Balaji Lakshminarayanan OOD UQCV 121 628 0 05 Dec 2019
PyTorch: An Imperative Style, High-Performance Deep Learning Library Adam Paszke Sam Gross Francisco Massa Adam Lerer James Bradbury ... Sasank Chilamkurthy Benoit Steiner Lu Fang Junjie Bai Soumith Chintala ODL 502 42,449 0 03 Dec 2019
Aleatoric and Epistemic Uncertainty in Machine Learning: An Introduction to Concepts and Methods Eyke Hüllermeier Willem Waegeman PER UD 244 1,415 0 21 Oct 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 167 1,695 0 06 Jun 2019
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 821 9,318 0 06 Jun 2015
MCMC using Hamiltonian dynamics Radford M. Neal 292 3,279 0 09 Jun 2012