Workflow

Philosophy

Deep neural networks

Pure mathematics

Biology

Theoretical computer science

Field (mathematics)

Computer science

Drug discovery

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Mathematics

Epistemology

Data science

Artificial intelligence

Artificial neural network

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Machine learning

Drug Discovery Today Technologies

As graph neural networks are becoming more and more powerful and useful in the field of drug discovery, many pharmaceutical companies are getting interested in utilizing these methods for their own in-house frameworks. This is especially compelling for tasks such as the prediction of molecular properties which is often one of the most crucial tasks in computer-aided drug discovery workflows. The immense hype surrounding these kinds of algorithms has led to the development of many different types of promising architectures and in this review we try to structure this highly dynamic field of AI-research by collecting and classifying 80 GNNs that have been used to predict more than 20 molecular properties using 48 different datasets.

A compact review of molecular property prediction with graph neural networks