Research Topic
graph neural
6 publications exploring this topic
2025
Democratizing Reaction Kinetics through Machine Vision and Learning
(2025)
Democratizing Reaction Kinetics through Machine Vision and Learning.
2024
Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions
(2024)
Ring strain energy (RSE) is crucial for understanding molecular reactivity.
2020
DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions
(2020)
Machine learning solved many challenging problems in computer-assisted synthesis prediction (CASP).
DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions
(2020)
Machine learning solved many challenging problems in computer-assisted synthesis prediction (CASP).
DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions
(2020)
Machine learning solved many challenging problems in computer-assisted synthesis prediction (CASP).
DRACON: disconnected graph neural network for atom mapping in chemical reactions
Physical Chemistry Chemical Physics, 22, 26478–26486 (2020)
We formulate a reaction prediction problem in terms of node-classification in a disconnected graph of source molecules and generalize a graph convolution neural network for disconnected graphs.