Yields
Reaction Yields Prediction
Task Overview
Vast majority of small-molecule drugs are synthesized through chemical reactions. Many factors during reactions could lead to suboptimal reactants-products conversion rate, i.e. yields. Formally, it is defined as the percentage of the reactants successfully converted to the target product. This learning task aims to predict the yield of a given single chemical reaction.
Impact
To maximize the synthesis efficiency of interested products, an accurate prediction of the reaction yield could help chemists to plan ahead and switch to alternate reaction routes, by which avoiding investing hours and materials in wet-lab experiments and reducing the number of attempts.
Generalization
The models are expected to extrapolate to unseen reactions with diverse chemical structures and reaction types.
Product
Small-molecule.
Pipeline Stage
Manufacturing - Synthesis planning.
Available Datasets
Usage Example
You can access these datasets using the PyTDC library:
from tdc_ml.single_pred import Yields
# Load a dataset
data = Yields(name='Buchwald-Hartwig')
# Access the data
df = data.get_data()
print(df.head())