/tools/multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
davidbuterez/multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
summary
This repository contains source code for applying graph neural networks to improve molecular property prediction by leveraging both high-fidelity and low-fidelity data. It includes methods for transfer learning and provides access to multi-fidelity datasets for drug discovery and quantum mechanics.
description
Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting' paper
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