Advanced Quantum Chemistry Meets AI for Real-World Process Optimization
When reality catches up to your synthetic plan, our physics-based AI and ground-truth simulations guide you to higher yield, fewer by-products, and seamless scale-up. Discover Our PlatformBeyond Route Prediction: End-to-End Reaction Optimization
AI solutions for reaction prediction should do more than offer you a route to your desired products; they should offer you the journey, with details that help you increase yield and simplify the labwork.
Most AI tools stop at mapping routes
They don’t account for yield, side-products, or scale-up.
Standard tools overlook negative data, so you lose insights from failed experiments.
They can’t predict catalyst or solvent effects under real conditions.
No built-in scale-up recommendations, you’re on your own beyond lab scale.
What We Offer
SaaS Technology
A cloud-native quantum chemistry platform delivered as SaaS.
Proprietary automation algorithms, scalable architecture, and a democratized web interface.
ConstruQt
Predict molecular structures and physical properties with quantum accuracy.
ReaQt
Simulate full reaction systems under real lab conditions.
InteraQt
Explore molecular interactions and mechanisms in depth.
Roadmaps Get You There; GPS Guides You Safely
Other companies predict a route to a molecule. Ai.Qimia treats each reaction like a live GPS—adapting to real conditions, learning from failures, and steering you to success.
De-Risk Molecule Development
Ai.Qimia captures every success—and every failure—to guide your chemistry from idea to scale-up with confidence.
%
of new molecules de-risked before scale-up
%
faster scale-up time in customer trials
%
of negative data captured for model learning
Key Questions We Answer
Do you have critical questions about your synthetic workflow? Discover how Ai.Qimia’s physics-based AI and quantum simulations provide clear answers.
Use Cases
Route Optimization
Identify the most efficient synthetic path, minimizing trial-and-error in the lab.
Scale-Up Forecasting
Predict how lab-scale conditions translate to pilot and production volumes.
Negative-Data Learning
Capture and learn from failed experiments to improve model reliability.
Condition Screening
Rapidly evaluate solvents, catalysts, temperatures and reagents for best performance.
Mechanism Elucidation
Visualize each transition state and intermediate with quantum-level detail.
Where are your side products coming from?
Ai.Qimia back-calculates each reaction step using quantum chemistry and physics-based AI, pinpointing exactly which transformations generate unwanted by-products.
How do I mitigate oxidation of my final product?
Our simulations model solvent, reagent and catalyst interactions under varied conditions, reveal oxidation hot-spots, and recommend inhibitors or adjusted parameters to protect your target.
What is the stability of my molecule in a given context?
ConstruQt predicts thermodynamic and kinetic stability profiles—across solvents, pH, and temperature ranges—so you know how and when your molecule may degrade.
What is the mechanism of this reaction?
InteraQt maps every molecular interaction and transition state, giving you a step-by-step visual of how bonds break and form in real lab conditions.
What are the optimal conditions to increase my reaction yield?
By running hybrid AI-quantum simulations on thousands of variable combos, Ai.Qimia recommends the exact reagent ratios, solvent choice, temperature and catalysts that maximize yield.