[MI Workshop - ICML 26] An open-source SAE-based framework for chemical language model interpretability
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Jul 15, 2026 - Python
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chemical-language-model
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Generative Transformer chemical LLM agent as an expert for Quantum Chemistry and Drug Discovery
generative-model quantum-chemistry molecular-properties transformer-models langchain llm-agent chemical-language-model
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Jul 20, 2026 - Jupyter Notebook
SMILES-based chemical language models (LSTM & Transformer) in PyTorch/🤗 Transformers for de novo drug design — beam search generation, perplexity-based molecule ranking, and bioactivity-conditioned fine-tuning.
cheminformatics transformers pytorch computational-chemistry lstm generative-model drug-discovery rdkit transfer-learning smiles de-novo-design molecular-generation bioactivity-prediction chemical-language-model
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Jul 12, 2026 - Python
De novo generation of specialized metabolites for biosynthetic gene clusters.
generation de-novo chemical-language-model biosynthetic-gene-cluster natural-product specialized-metabolite
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Apr 3, 2026 - Python
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