• Corpus ID: 219636373

A benchmark study on reliable molecular supervised learning via Bayesian learning

  title={A benchmark study on reliable molecular supervised learning via Bayesian learning},
  author={Doyeong Hwang and Grace Lee and Hanseok Jo and Seyoul Yoon and Seongok Ryu},
Virtual screening aims to find desirable compounds from chemical library by using computational methods. For this purpose with machine learning, model outputs that can be interpreted as predictive probability will be beneficial, in that a high prediction score corresponds to high probability of correctness. In this work, we present a study on the prediction performance and reliability of graph neural networks trained with the recently proposed Bayesian learning algorithms. Our work shows that… 

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