InChI Tag: AI/ML

9 posts

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

Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures

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

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