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Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

By Atharva Kelkar and others
Hydrophobic interactions drive numerous phenomena involving surfaces that are chemically heterogeneous at the nanoscale. Nonadditive contributions to the hydrophobicity of such surfaces depend on the chemical identities and spatial patterns of polar and nonpolar groups in ways that remain poorly understood. Here, we develop an active learning framework that utilizes... Show more
August 3, 2021
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Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning
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