Chemical Reaction Prediction
5 papers with code • 0 benchmarks • 1 datasets
Benchmarks
These leaderboards are used to track progress in Chemical Reaction Prediction
USPTO-50k
Most implemented papers
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction
pschwllr/MolecularTransformer
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Organic synthesis is one of the key stumbling blocks in medicinal chemistry.
Chemical-Reaction-Aware Molecule Representation Learning
Molecule representation learning (MRL) methods aim to embed molecules into a real vector space.
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction
Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis.
A generalized-template-based graph neural network for accurate organic reactivity prediction
kaist-amsg/LocalTransform
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Nature Machine Intelligence 2022
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.
Graph Neural Networks-based Hybrid Framework For Predicting Particle Crushing Strength
doujiang-zheng/gnn-for-particle-crushing
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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.
