MoleculeNet: a benchmark for molecular machine learning
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چکیده
منابع مشابه
MoleculeNet: A Benchmark for Molecular Machine Learning
Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular properties. However, algorithmic progress has been limited due to the lack of a standard benchmark to compare the efficacy of proposed methods; most new algorithms are...
متن کاملMoleculeNet: a benchmark for molecular machine learning† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02664a
1 Model Training and Hyperparameter Optimization All models were trained on Stanford’s GPU clusters via DeepChem. No model was allowed to train for more than 10 hours(time profile in Table S1. Users can reproduce benchmarks locally by following directions from DeepChem. Hyperparameters were determined using Gaussian Process Optimization via pyGPGO(https://github.com/hawk31/pyGPGO), with max num...
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2018
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c7sc02664a