Research Focus

Computational and Systems Biology Program; Non-Stipend Research Fellow - SKI

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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. EspalomaCharge: Machine learning-enabled ultrafast partial charge assignment

   Guidelines

   Wang, Y.; Pulido, I.; Takaba, K.; Kaminow, B.; Scheen, J.; Wang, L.; Chodera, J. D.
   Journal of Physical Chemistry A (2024)

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3. SPICE, a dataset of drug-like molecules and peptides for training machine learning potentials

   Review

   Eastman, P.; Behara, P. K.; Dotson, D. L.; Galvelis, R.; Herr, J. E.; Horton, J. T.; Mao, Y.; Chodera, J. D.; Pritchard, B. P.; Wang, Y.; more...
   Scientific Data (2023)

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