https://cellcycleinhibitors.co....m/a-planned-out-eval
A key step up the introduction of ANN potentials would be to represent atomic coordinates as appropriate inputs for a neural community, generally referred to as fingerprints. The precision and effectiveness of the ANN potentials rely strongly from the variety of these fingerprints. Right here, we suggest an optimization strategy of atomic fingerprints to boost the performance of ANN potentials. Specifically, a couple of fingerprints is optimized to fit a collection of pre-selected
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