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Spectroscopic techniques are essential tools for determining the structure of molecules.

To this end, we present a formulation of synthesis planning with starting material constraints.

Why apply AI to figure skating? Skaters can always keep pushing, higher, faster, stronger. OOFSkate is all about helping skaters figure out a way to rotate a little bit faster in their jumps or jump a little bit higher. The system helps skaters catch things that perhaps could pass an eye test, but that might allow them to target some high-value areas of opportunity. The artistic side of skating is much harder to evaluate than the technical elements because it's subjective.

Active learning is the task of using labelled data to select additional points to label, with the goal of fitting the most accurate model with a fixed budget of labelled points. In binary classification active learning is known to produce faster rates than passive learning for a broad range of settings.

However, most existing machine learning methods for small molecule generation suffer from poor synthesizability of candidate compounds, making experimental validation difficult.