Buchwald-Hartwig

Dataset Description

Ahneman et al. performed high-throughput experiments on Pd-catalysed Buchwald–Hartwig C-N cross coupling reactions, measuring the yields for each reaction.

Task Description

Given reactant and product set X, predict the yields Y.

Usage Example

from tdc_ml.single_pred import Yields

data = Yields(name='Buchwald-Hartwig')

# Access the data
df = data.get_data()
print(df.head())

# Get train/val/test splits
split = data.get_split()
print(split)

References

• [1] Sandfort et al. “A structure-based platform for predicting chemical reactivity.” Chem (2020).
• [2] Ahneman et al. “Predicting reaction performance in C–N cross-coupling using machine learning.” Science 360.6385 (2018): 186-190.
• [3] Schwaller, Philippe, et al. “Prediction of Chemical Reaction Yields using Deep Learning.” (2020). ChemRxiv.