davidbuterez multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics issues

davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics

Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting' paper

https://www.nature.com/articles/s41467-024-45566-8

MIT License

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davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics

issues

Error during fine-tuning: "cannot reshape array of size 1 into shape (2)"