Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

Takaba K, Pulido I, Behara PK, Henry M, MacDermott-Opeskin H, Chodera JD, Wang Y
preprint: [arXiv]

We present a new self-consistent MM force field trained on $>$1.1M quantum chemical calculations that uses graph nets to achieve high accuracy and produce accurate protein-ligand binding free energies.

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.