New paper in JCP!

A new paper from Atharva and Brad – “Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning” – has been published in the Journal of Chemical Physics! They develop an approach to rapidly predict the hydrophobicity of over 200,000 chemically heterogeneous surfaces by combining molecular dynamics simulations with active learning. What a great way to start 2022 – check out the paper here: