no code implementations • 9 Sep 2022 • Benedikt Winter, Clemens Winter, Timm Esper, Johannes Schilling, André Bardow
In recent times, machine learning has joined the more established property prediction models.
1 code implementation • 15 Jun 2022 • Benedikt Winter, Clemens Winter, Johannes Schilling, André Bardow
This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.