Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization

20 June 2017

Papers citing "Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization"

7 / 7 papers shown

Title
ALMERIA: Boosting pairwise molecular contrasts with scalable methods Rafael Mena Yedra J. L. Redondo H. Sánchez P. M. Ortigosa 21 0 0 28 Apr 2023
Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 17 3 0 24 Oct 2020
A semi-supervised learning framework for quantitative structure-activity regression modelling Oliver P. Watson I. Cortés-Ciriano J. Watson 16 3 0 07 Jan 2020
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery Amanda J. Minnich K. McLoughlin Margaret J. Tse Jason Deng Andrew Weber ... Bharath Ramsundar T. Rush Stacie Calad-Thomson J. Brase Jonathan E. Allen 24 68 0 13 Nov 2019
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning Yao Zhang A. Lee 19 101 0 03 Feb 2019
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry Kevin McCloskey Ankur Taly Federico Monti M. Brenner Lucy J. Colwell 27 85 0 27 Nov 2018
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 242 1,780 0 02 Mar 2017