Img2Mol: Accurate SMILES Recognition from Molecular Graphical Depictions
Clevert et al.'s two-stage CNN approach for converting molecular images to SMILES using CDDD embeddings and extensive …...
Clevert et al.'s two-stage CNN approach for converting molecular images to SMILES using CDDD embeddings and extensive …...
Chen et al.'s dual-stream encoder approach for robust molecular structure recognition from diverse real-world images …...
Filippov & Nicklaus's open-source rule-based system for converting molecular structure images into machine-readable …...
Fang et al.'s method for converting molecular structure images from scientific documents into machine-readable formats …...

Learn how to visualize SELFIES molecular representations and explore their unique advantages through random sampling, …

SELFIES is a 100% robust string-based representation for chemical molecules, designed for machine learning applications …...
SMILES is a specification for describing the structure of chemical molecules using short ASCII strings....

Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …
Skinnider's 2024 Nature Machine Intelligence paper demonstrates that the ability to generate invalid SMILES is actually …...

Supervised learning reveals hidden eigenvalue patterns that clustering missed, testing k-NN and logistic regression on …

Clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and silhouette …

Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …