A 53K-parameter weight-shared transformer generates novel valid SMILES at 95% rate on ZINC-250K and resolves constraints hierarchically via bracket, ring, and valence stages as shown by probing and ablation.
Theoretical limitations of self-attention in neural sequence models
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SMolLM: Small Language Models Learn Small Molecular Grammar
A 53K-parameter weight-shared transformer generates novel valid SMILES at 95% rate on ZINC-250K and resolves constraints hierarchically via bracket, ring, and valence stages as shown by probing and ablation.