What is it about?
It shows the transition from similarity-based modeling to models using deep learning techniques in molecular design and modeling. Challenges and open problems are discussed.
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Why is it important?
The massive use of deep learning in chemical modeling makes it urgent to understand the new methods in the light of the common knowledge in the domain.
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This page is a summary of: From Feature‐Based Chemical Similarity to Chemical Language Models—A Paradigm Shift in Computer‐Aided Molecular Design and Property Predictions, Wiley Interdisciplinary Reviews Computational Molecular Science, November 2025, Wiley,
DOI: 10.1002/wcms.70057.
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