23 July 2023 / Last updated : 23 July 2023 Andrew Cornell AI/ML

Test (All Tags)

Test (All Tags)

15 April 2023 / Last updated : 4 August 2023 Rudy Potenzone AI/ML

Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence

14 April 2023 / Last updated : 4 August 2023 Rudy Potenzone AI/ML

GenSMILES: An enhanced validity conscious representation for inverse design of molecules

14 April 2023 / Last updated : 4 August 2023 Rudy Potenzone AI/ML

Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication

14 April 2023 / Last updated : 4 August 2023 Rudy Potenzone AI/ML

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

14 April 2023 / Last updated : 4 August 2023 Rudy Potenzone AI/ML

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

14 April 2023 / Last updated : 4 August 2023 Rudy Potenzone AI/ML

Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios

14 April 2023 / Last updated : 4 August 2023 Rudy Potenzone 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

16 December 2021 / Last updated : 8 August 2023 Rudy Potenzone AI/ML

De Novo Molecular Design with Chemical Language Models