A 53K-parameter model generates 95% valid SMILES on ZINC-250K, outperforming larger models, by resolving chemical constraints in fixed order: brackets first, rings second, valence last.
PMID: 34694798
3 Pith papers cite this work. Polarity classification is still indexing.
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cs.LG 3years
2026 3verdicts
UNVERDICTED 3representative citing papers
SCPT creates similarity-constrained preference triplets from scaffolds to train LLMs as conditional molecular editors that improve properties while keeping scaffolds intact.
Chemically meaningful steering for properties like cLogP and TPSA emerges in entangled Transformer-VAE latent spaces only after controlling for SELFIES representation confounds through residualization and decoded traversals.
citing papers explorer
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SMolLM: Small Language Models Learn Small Molecular Grammar
A 53K-parameter model generates 95% valid SMILES on ZINC-250K, outperforming larger models, by resolving chemical constraints in fixed order: brackets first, rings second, valence last.
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Scaffold-Conditioned Preference Triplets for Controllable Molecular Optimization with Large Language Models
SCPT creates similarity-constrained preference triplets from scaffolds to train LLMs as conditional molecular editors that improve properties while keeping scaffolds intact.
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Molecules Meet Language: Confound-Aware Representation Learning and Chemical Property Steering in Transformer-VAE Latent Spaces
Chemically meaningful steering for properties like cLogP and TPSA emerges in entangled Transformer-VAE latent spaces only after controlling for SELFIES representation confounds through residualization and decoded traversals.