Chirality emerges in SMILES translation models through an abrupt encoder-centered reorganization of representations after a long plateau, identified via checkpoint analysis and ablation.
ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery
3 Pith papers cite this work. Polarity classification is still indexing.
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Bolek injects Morgan fingerprint embeddings into an instruction-tuned text model, then fine-tunes on molecular alignment and synthetic chain-of-thought tasks to improve performance and grounding on 15 TDC binary classification endpoints while generalizing to unseen tasks.
Bayesian optimization automates the scientific discovery cycle by modeling observations with surrogate models and using acquisition functions to select experiments that balance known information with new exploration.
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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Bolek: A Multimodal Language Model for Molecular Reasoning
Bolek injects Morgan fingerprint embeddings into an instruction-tuned text model, then fine-tunes on molecular alignment and synthetic chain-of-thought tasks to improve performance and grounding on 15 TDC binary classification endpoints while generalizing to unseen tasks.
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Efficient and Principled Scientific Discovery through Bayesian Optimization: A Tutorial
Bayesian optimization automates the scientific discovery cycle by modeling observations with surrogate models and using acquisition functions to select experiments that balance known information with new exploration.