Process Optimization
Use bayesian models to optimize experiment parameter spaces
DFT and Descriptor Calculation
Calculate descriptors with DFT and semi-empirical methods or with cheminformatics packages
Property Prediction
Train ML models and predict molecular properties
Reaction Recommender
Perform literature search and use AI to perform reactions
Chemical Space Analysis
Explore chemical space with PCA, t-SNE, and more
Free access for academic researchers. Full platform, no credit card required.
Pricing
Plans and pricing for every team
Documentation
Step-by-step visual walkthroughs
About
Our mission, vision, and team
FAQs
Common questions, answered
Contact Us
Engineering and research updates
What's included
Announcements, partnerships, and updates from the Chemetrian team.
Chemetrian returns to Chicago for ACS Fall 2026, August 23–27 at McCormick Place. Visit Booth 128 for live demos of new reaction-dataset, retrosynthesis, and route-discovery work alongside the full platform.
Chemetrian will exhibit at SLAS Europe 2026 (19–21 May, Messe Wien) as one of twelve startups selected for SLAS's Innovation AveNEW program. Visit the team at Stand 1101-B for live platform demos.
Calculating DFT-level descriptors and training regression models on Denmark's enantioselective N,S-acetal formation dataset to predict high-ee chiral phosphoric acid catalysts, demonstrating a workflow any chemist can run end-to-end on their own reactions through the Chemetrian platform.
Almost 100 undergraduate students are using Bayesian optimization to revolutionize chemistry research, thanks to a partnership with Chemetrian.