Transformer-Based Chemical Search Finds Functional Analogues Beyond Structural Similarity
6 Mar 2025
A novel chemical search using prompt engineering identifies structurally distinct yet functionally similar molecules, advancing drug discovery methods.
Chemical Language Models Improve Similarity Search With SMILES Variations
6 Mar 2025
Using alternative SMILES canonicalizations, CheSS leverages ChemBERTa embeddings to find structurally distinct but functionally similar molecules.
Supplementary Figures for Transformer-Based Chemical Similarity Search
6 Mar 2025
Supplementary figures provide visual insights into CheSS search behavior, illustrating molecular similarity metrics across different canonicalization methods.
Chemical Semantic Search Uses Language Models for Molecular Similarity
6 Mar 2025
CheSS leverages ChemBERTa and SMILES variations to identify molecular similarities beyond structure, improving chemical search accuracy and efficiency.
SMILES Variations Influence Chemical Search Behavior and Functional Discovery
6 Mar 2025
Tokenization differences in CheSS searches affect molecular embeddings, revealing nuanced relationships and enhancing chemical similarity searches.
Alternative Canonicalizations Expand Chemical Similarity Search Capabilities
6 Mar 2025
Varying SMILES canonicalization in CheSS searches enhances molecular diversity, revealing structurally distinct but functionally relevant compounds.
Conclusion and Future Directions for Transformer-Based Chemical Search
6 Mar 2025
CheSS enables chemical similarity searches beyond structural constraints, aiding in drug repurposing and the discovery of novel functional compounds.