Author

Jan Eckwert

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Jul 2026

Transferable Implicit Solvent Machine Learning Potential for Drugs and Proteins Approaching Ab Initio Accuracy

The Transferable Water Implicit Network (TWIN) is introduced, an implicit water MLP parametrized entirely by an Equivariant Graph Neural Network and trained solely on ab initio and experimental labels, consistently outperforming previous machine-learning-based implicit solvent or coarse-grained models.

Jan Eckwert, J. Zavadlav · arXiv.org · 0 citations