Fine-tuning a SMILES-based GPT on COCONUT yields lower Fréchet ChemNet Distance to natural products than the prior LSTM model, but the docking-based drug claims are confounded by molecular weight.
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NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models
Fine-tuning a SMILES-based GPT on COCONUT yields lower Fréchet ChemNet Distance to natural products than the prior LSTM model, but the docking-based drug claims are confounded by molecular weight.