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To reproduce our unconstrained results, the quickstart notebook samples 30k SMILES and computes the six metrics from our table (Validity, Unique@1k, IntDiv, FCD, SNN, Frag/Scaf) in one cell. github.com/chandar-lab/...
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Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining" - chandar-lab/NovoMolGen
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NovoMolGen/notebooks/checkpoint_quickstart.ipynb at main · chandar-lab/NovoMolGen
Sarath Chandar