Test (All Tags) AI/ML Blogs Cheminformatics Classroom Material Content type Data Extraction Drug Design Drug Discovery Events Extended Stereochemistry Extended Tautomers InChI Applications InChI Development InChI Overview Isotopologues Large Molecules Matlab Miscellaneous Mixtures (MInChI) Nanomaterials News Organic Organometallics/Inorganics Poster Publication Python Reactions Resolvers Safety Scientific Applications Search Slide Deck Software Spreadsheet Toolkits Variable/Positional Isomers Video Test (All Tags)
Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence AI/ML metabolomics PDF/document Publication AI/ML
GenSMILES: An enhanced validity conscious representation for inverse design of molecules AI/ML Development
Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication AI/ML Science
Recent advances in computational modeling of MOFs: From molecular simulations to machine learning AI/ML AI/ML
Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures AI/ML AI/ML
Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios AI/ML Reactions AI/ML
GC-EI-MS datasets of trimethylsilyl (TMS) and tert-butyl dimethyl silyl (TBDMS) derivatives for development of machine learning-based compound identification approaches AI/ML AI/ML
De Novo Molecular Design with Chemical Language Models AI/ML Cheminformatics Drug Design InChI Applications InChI Overview molecular representation Search Slide Deck toxicology Drug Design
