HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine

  • Barrett R
  • Chakraborty M
  • Amirkulova D
  • et al.
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Abstract

The HOOMD-TF package pairs the Tensor Flow ML library (Abadi et al., 2015) with the HOOMD-blue simulation engine (Anderson, Glaser, & Glotzer, 2020) to allow for flexible on-line ML and tensor calculations during HOOMD-blue simulations. Since both TensorFlow …

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Barrett, R., Chakraborty, M., Amirkulova, D., Gandhi, H., Wellawatte, G., & White, A. (2020). HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine. Journal of Open Source Software, 5(51), 2367. https://doi.org/10.21105/joss.02367

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