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Virtual Molecule Screening benchmark

Virtual Molecule Screening (VMS) is a computational technique used in drug discovery that uses machine learning to predict if a chemical compound is likely to bind to a drug target.

This repo contains several implementations of VMS generated from a Matrix Factorization model built by SMURFF

  • vms/pure_c: pure C with OmpSs, OpenMP, MPI, GASPI, and ArgoDSM
  • vms/af_py: Python ArrayFire implementation for CUDA, OpenCL and MKL
  • vms/af_cpp: C++ ArrayFire implementation for CUDA, OpenCL and MKL
  • vms/openacc: OpenACC implementation, with and witouth OmpSs
  • vms/smurfference: Python NumPy, Tensorflow implementation
  • vms/fpga: Xilinx FPGA implementation, with OpenCL and with OmpSs@FPGA