Research Focus

Former Employee. Computational and Systems Biology Program; Non-Stipend Visiting Investigator

Recent additions – View all

1. Machine-learned molecular mechanics force fields from large-scale quantum chemical data

   Journal Article

   Takaba, K.; Friedman, A. J.; Cavender, C. E.; Behara, P. K.; Pulido, I.; Henry, M. M.; MacDermott-Opeskin, H.; Iacovella, C. R.; Nagle, A. M.; Payne, A. M.; more...
   Chemical Science (2024)

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2. End-to-end differentiable construction of molecular mechanics force fields

   Journal Article

   Wang, Y.; Fass, J.; Kaminow, B.; Herr, J. E.; Rufa, D.; Zhang, I.; Pulido, I.; Henry, M.; Bruce Macdonald, H. E.; Takaba, K.; more...
   Chemical Science (2022)

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