EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment

Wang Y, Pulido I, Takaba K, Kaminow B, Scheen J, Wang L, Chodera JD
preprint: [arXiv]

We present a drop-in replacement for generating AM1-BCC ELF10 charges based on graph convolutional nets that is orders of magnitude faster than standard methods for both small molecules and biomolecules.