Smart Chemistry®

ChemAI’s SmartChemistry® platform is an integrated suite of AI-powered tools designed to accelerate and enhance chemical R&D. Our core modules include:

Predicts optimal reaction conditions using AI -minimizing waste, maximizing yield, and reducing trial-and-error in experimental work.

Automated retrosynthetic analysis for identifying efficient, scalable synthesis pathways – even for novel or complex compounds.

A deep, curated dataset powering predictive modelling and machine learning across 23M+ reactions, supporting scalable, data-driven chemistry.

Converts unstructured chemical data (e.g. from CROs, ELNs) into structured, machine-readable formats for use in AI, automation, and digital workflows.

AI-driven generative design tools for novel molecule creation, library generation, and synthetic route exploration.

Leverage relevant published data to make informed decisions

By integrating structured data sets with advanced ML models, SmartChemistry® delivers the most innovative and diverse suggestions in the market. Each prediction is accompanied by novelty and sustainability scores, empowering chemists to make informed, forward-thinking decisions for their chemistry.

Identify optimal pathways for molecule synthesis

Our cutting-edge synthesis design tools leverage the most comprehensive and well-structured reaction databases available, enabling the creation of innovative concepts and ideas for your synthesis projects. With an intuitive user interface, chemists can effortlessly design and explore novel synthetic routes, streamlining the discovery process.

Create Recipes

Our reaction and chemical databases offer immediate access to essential details, including reaction conditions, health and safety data, available chemicals, and experiment costs. This comprehensive information empowers you to make the best-informed decisions for your experimentation right from the start.

Enhance predictions for optimal experimental conditions and materials

ML models, developed using our structured data sets, offer analysis and predictions for the best experimental conditions to apply in the lab. These models can also determine when your reaction has reached completion.

Data Capture & Integration

We seamlessly integrate with laboratory instrumentation to deliver real-time monitoring and post-run analysis, consolidating analytical data into a unified run record. Lab notes and observations are also captured, creating a comprehensive and accurate account of every experiment in one centralized location.

Conduct experiments with complete data retention

SmartChemistry®’s real-time reaction monitoring tools bridge the gap between a chemist’s actions and the actual chemistry unfolding in the lab. By leveraging legacy data sets, these tools guide chemists toward achieving the most successful outcomes possible.

Analyse post experiment with outcome data

All data captured with SmartChemistry® is fully accessible for review, download, and analysis. Our cloud-based platform offers easy access to the complete dataset, while our structured formats facilitate the generation and application of ML models.

Real-Time Monitoring and Automation

With our cloud-based platform, real-time lab data is securely accessible through your internet browser, enabling seamless global collaboration and knowledge sharing. Paired with our structured data formats, SmartChemistry® is driving the future of automation and robotics within a unified platform.

Easy to use interface

Observe trends and correlations in clear formats with a Pearson Correlation Matrix, 1D-, 2D- & 3D-Graphs and a Principal Component Analysis

Start from scratch or exploit existing R&D data via a simple Excel-File upload or manual data entry

Export correlations and graphs as images for reporting purposes

Define Formulation or Process Parameters (Input Variables), Properties (Output Variables) & Calculators

Detect outliers and review parameter distributions

ChemAI’s SmartChemistry® platform is an integrated suite of AI-powered tools designed to accelerate and enhance chemical R&D. Our core modules include:

Leverage relevant published data to make informed decisions

Identify optimal pathways for molecule synthesis

Create Recipes

Enhance predictions for optimal experimental conditions and materials

Data Capture & Integration

Conduct experiments with complete data retention

Analyse post experiment with outcome data

Real-Time Monitoring and Automation

Discover how SmartChemistry® is transforming chemists experience in the lab, explore our case studies to see real-world success stories

See SmartChemistry® in action on our YouTube channel

Contact us about SmartChemistry®

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