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Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge.

, , , and . J. Comput. Aided Mol. Des., 34 (5): 471-483 (2020)

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Lettuce: PyTorch-Based Lattice Boltzmann Framework., , , , , and . ISC Workshops, volume 12761 of Lecture Notes in Computer Science, page 40-55. Springer, (2021)The Coronavirus Network Explorer: mining a large-scale knowledge graph for effects of SARS-CoV-2 on host cell function., , , , , and . BMC Bioinform., 22 (1): 229 (2021)Force-matching Coarse-Graining without Forces., , , , and . CoRR, (2022)Training Neural Networks with Property-Preserving Parameter Perturbations., , and . CoRR, (2020)Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids., , , , , and . Scientific Computing and Algorithms in Industrial Simulations, Springer, (2017)Cubature rules for weakly and fully compressible off-lattice Boltzmann methods., , , , and . J. Comput. Sci., (2021)Equivariant flow matching., , and . CoRR, (2023)Lattice Boltzmann simulations on irregular grids: Introduction of the NATriuM library., , , , , and . Comput. Math. Appl., 79 (1): 34-54 (2020)Smooth Normalizing Flows., , and . NeurIPS, page 2796-2809. (2021)TorchMD: A deep learning framework for molecular simulations., , , , , , , and . CoRR, (2020)