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@jmwoll jmwoll released this 22 Aug 11:09
· 10 commits to main since this release
4c1f71e
  • Message passing neural network architecture, that is capable of representing arbitrary binary solvent mixtures with different mixture ratios and temperatures.
  • Absolute solubilities, a absolute-solubility MPNN is trained along the differential version. Then, instead of the mean procedure outlined in the preprint/article, a linear solver is applied to both the predictions from the absolute model as well as the pairwise differences obtained from the differential model. Both are added as constraints and solved using least squares procedure.
  • UI Improvements, major simplification in the frontend's layout, thereby simplifying the UX. It is now easier to get from compound to a solvent ranking.
  • ported backend to use fastapi