ChemInfty: Robust Segmentation and Recognition of Chemical Structures in Low-Quality Patent Images
Fujiyoshi et al.'s segment-based approach for recognizing chemical structures in challenging Japanese patent images with …...
Molecular-Representation
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 …...
MolNexTR: A Generalized Deep Learning Model for Molecular Image Recognition
Chen et al.'s dual-stream encoder approach for robust molecular structure recognition from diverse real-world images …...
OSRA: Optical Structure Recognition for Chemical Information Extraction
Filippov & Nicklaus's open-source rule-based system for converting molecular structure images into machine-readable …...
MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild
Fang et al.'s method for converting molecular structure images from scientific documents into machine-readable formats …...
Converting SELFIES Strings to 2D Molecular Images
Learn how to visualize SELFIES molecular representations and explore their unique advantages through random sampling, …
SELFIES (Self-Referencing Embedded Strings)
SELFIES is a 100% robust string-based representation for chemical molecules, designed for machine learning applications …...
SMILES (Simplified Molecular Input Line Entry System)
SMILES is a specification for describing the structure of chemical molecules using short ASCII strings....
GEOM Dataset: 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …
Can You Hear the Shape of a Molecule? (Part Three)
Supervised learning reveals hidden eigenvalue patterns that clustering missed, testing k-NN and logistic regression on …
Can You Hear the Shape of a Molecule? (Part Two)
Clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and silhouette …
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …