Most Ligand-Based Classification Benchmarks Reward Memorization Rather
than Generalization

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Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization

20 June 2017

Abraham Heifets

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

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Title
Machine Learning Small Molecule Properties in Drug DiscoveryArtificial Intelligence Chemistry (AIC), 2023 Nikolai Schapin Maciej Majewski Alejandro Varela-Rial C. Arroniz Gianni De Fabritiis 138 29 0 02 Aug 2023
ALMERIA: Boosting pairwise molecular contrasts with scalable methods Rafael Mena Yedra J. L. Redondo H. Sánchez P. M. Ortigosa 72 1 0 28 Apr 2023
Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: a Prospective Quantum Advantage Stefano Mensa E. Şahin F. Tacchino Panagiotis Kl Barkoutsos I. Tavernelli 99 67 0 08 Apr 2022
Assigning Confidence to Molecular Property PredictionExpert Opinion on Drug Discovery (EODD), 2021 AkshatKumar Nigam R. Pollice Matthew F. D. Hurley Riley J. Hickman Matteo Aldeghi Naruki Yoshikawa Seyone Chithrananda Vincent A. Voelz Alán Aspuru-Guzik AI4CE 223 50 0 23 Feb 2021
Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 129 3 0 24 Oct 2020
Chemical Property Prediction Under Experimental BiasesScientific Reports (Sci Rep), 2020 Yang Liu H. Kashima AI4CE 118 4 0 18 Sep 2020
A semi-supervised learning framework for quantitative structure-activity regression modelling Oliver P. Watson I. Cortés-Ciriano J. Watson 88 4 0 07 Jan 2020
AMPL: A Data-Driven Modeling Pipeline for Drug DiscoveryJournal of Chemical Information and Modeling (JCIM), 2019 Amanda J. Minnich K. McLoughlin Margaret J. Tse Jason Deng Andrew Weber ... Bharath Ramsundar T. Rush Stacie Calad-Thomson J. Brase Jonathan E. Allen 165 70 0 13 Nov 2019
Combining docking pose rank and structure with deep learning improves protein-ligand binding mode predictionJournal of Chemical Information and Modeling (JCIM), 2019 Joseph A. Morrone Matteo Terreran T. Huynh Heng Luo Wendy D. Cornell 101 78 0 07 Oct 2019
Validating the Validation: Reanalyzing a large-scale comparison of Deep Learning and Machine Learning models for bioactivity predictionJournal of Computer-Aided Molecular Design (JCAMD), 2019 Matthew C. Robinson R. Glen A. Lee 140 61 0 28 May 2019
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning Yao Zhang A. Lee 115 115 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 155 91 0 27 Nov 2018