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Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the Influence of Conformational Uncertainty in Biomolecular Solvation., , , , and . Multiscale Modeling & Simulation, 13 (4): 1327-1353 (2015)Data-driven molecular modeling with the generalized Langevin equation., , , and . J. Comput. Phys., (2020)How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions?, , , , and . WACV, page 1340-1349. IEEE Computer Society, (2018)Differential geometry based solvation model I: Eulerian formulation., , and . J. Comput. Phys., 229 (22): 8231-8258 (2010)Domain-specific languages for composing signature discovery workflows., , , , and . DSM@SPLASH, page 61-64. ACM, (2012)Finite element solution of the steady-state Smoluchowski equation for rate constant calculations., , , , , and . Biophys. J., 86 (4): 2017--2029 (April 2004)Data-driven parameterization of the generalized Langevin equation., , and . CoRR, (2016)Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers., , , , , , , , , and 2 other author(s). CoRR, (2019)Annotating the structure and components of a nanoparticle formulation using computable string expressions., , , and . BIBM Workshops, page 889-894. IEEE Computer Society, (2012)SPrCY: comparison of structural predictions in the Saccharomyces cerevisiae genome., , , and . Bioinform., 20 (14): 2312-2314 (2004)