PairIT: Autoregressive Transformers for Low-Data Molecule Optimization
PairIT is introduced, a flexible training framework for autoregressive transformers over SMILES sequences that enables seeded generation by learning from pairs of structurally similar molecules, and Prompt tokens extend this framework by specifying the target property, desired direction, and approximate magnitude of ch...
Hannah Lawrence, Bodhi P. Vani, Ji Won Park et al.
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