Chemical Reaction Prediction
5 papers with code • 0 benchmarks • 1 datasets
These leaderboards are used to track progress in Chemical Reaction Prediction
Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis.
In addition to the built-in interpretability of the generalized reaction templates, the high score–accuracy correlation of the model allows users to assess the uncertainty of the machine predictions.
Therefore, we firstly generate a dataset with 45, 000 numerical simulations and 900 particle types to facilitate the research progress of machine learning for particle crushing.