Chirality emerges in SMILES translation models through an abrupt encoder-centered reorganization of representations after a long plateau, identified via checkpoint analysis and ablation.
Automatic chemical design using a data-driven continuous representation of molecules.ACS Cent
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cs.LG 3years
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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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From Syntax to Semantics: Unveiling the Emergence of Chirality in SMILES Translation Models
Chirality emerges in SMILES translation models through an abrupt encoder-centered reorganization of representations after a long plateau, identified via checkpoint analysis and ablation.
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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.