Chemical Reaction Prediction

5 papers with code • 0 benchmarks • 1 datasets

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Most implemented papers

Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction

pschwllr/MolecularTransformer 6 Nov 2018

Organic synthesis is one of the key stumbling blocks in medicinal chemistry.

Chemical-Reaction-Aware Molecule Representation Learning

hwwang55/MolR ICLR 2022

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space.

Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction

otori-bird/retrosynthesis 22 Mar 2022

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 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 26 Jul 2023

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.