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 …...
Molecular-Representation
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 …
Invalid SMILES are Beneficial Rather than Detrimental to Chemical Language Models
Skinnider's 2024 Nature Machine Intelligence paper demonstrates that the ability to generate invalid SMILES is actually …...
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 …