Prediction models for proposing and ranking catalysts and solvents are all very well, but some predictions are more reliable than others. Coming up with some kind of metric for evaluating the difference is a major improvement to utility.
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Reaction Prediction Models: Chapter 2 – Solvents
In this chapter we will explore models that can propose and rank solvents for a partially specified reaction. The methodology uses graph-based deep learning models trained on a moderate sized corpus of very well curated reactions with each of the solvents represented as a chemical structure.
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Cheminformatics 2.0 