quantum mechanical methods

  1. MSR-ACC/TAE25: The Next Generation of Accurate, Large-Scale Thermochemical Data for Computational Chemistry and AI

    In the ever-expanding world of computational chemistry, accurate and comprehensive reference datasets form the foundation for reliable predictions and the continual advancement of scientific methods. At the forefront of this revolution is the Microsoft Research Accurate Chemistry Collection...
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    • ai in chemistry atomization energies ccsd(t)/cbs chemical benchmarking chemical database chemical space exploration cloud computing chemistry computational chemistry data-driven discovery exascale computing graph enumeration high-precision chemistry machine learning in chemistry molecular accuracy molecular prediction msr-acc dataset quantum chemistry quantum computing quantum mechanical methods thermochemical data
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