Your Polyvalent Lab Partner for AI-Driven Chemistry

At Chemical.AI, we advance retrosynthesis and molecule synthesis using AI and expert rules. Our ChemAIRS® platform goes beyond retrosynthetic analysis, offering exclusive features like synthesizability assessment, process chemistry, impurity prediction, and forward synthesis. With our industry-leading Computer-Aided Synthesis Planning (CASP), we empower you to confidently plan chemistry synthesis projects and bring novel compounds forward in a fraction of the time and cost.

Chemists navigate complex synthesis challenges daily, but what if AI could handle the tedious work? Our platforms act as an intelligent chemistry partner by identifying feasible routes, predicting impurities, and streamlining execution so you can focus on high-impact decisions.

  • Spending hours searching for viable synthesis routes?

    Let AI do the heavy lifting. ChemAIRS generates multiple synthetic pathways in minutes, saving you time and effort.

    AI powered Retrosynthesis

  • Unpredictable impurities ruining your reactions?

    Catch problems before they happen. ChemAIRS predicts potential byproducts early, reducing failures and wasted resources.

    Impurity prediction

  • Scaling up reactions is risky and expensive?

    Plan for success. ChemAIRS provides process chemistry insights that ensure cost-effective, scalable synthesis from the start.

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  • Not sure if your virtual molecules can actually be made?

    Know before you synthesize. SA Score screens thousands of compounds at high throughput, ranking them by real-world feasibility.

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What Are People Saying?

  • “It provides diverse synthetic routes and new synthesis strategies, which are conducive to exploring beyond the conventional methods. When we encounter difficulties in designing routes, we use different colors to identify them in the route and check the availability of starting materials and intermediates."

    VP Medicinal Chemistry at WuXi AppTec

  • “Utilizing ChemAIRS from Chemical.AI is analogous to incorporating a chemist with decades of experience into your research team. The retrosynthesis module from ChemAIRS examines synthesis from various potential angles and provides pertinent references. These suggested reactions are chemically plausible."

    — Dr. Gang Chen, Mesentech Inc.

  • “Collaborating with Chemical.AI allows us to leverage their advanced AI and machine learning technologies to enhance the synthesis planning process."

    Robert Kiss, CEO of Mcule

  • “With AI-powered syntheses and impurity prediction, our scientists now have more time to focus on creative problem-solving, opening up new research possibilities." ​

    Professor Xing Yi Ling, NTU Singapore

  • 15+ years

    Years decoding the science of AI-powered chemical synthesis

  • 100+

    Industry Partners, including pharma, CROs, and biotech leaders

  • 50+

    Multidisciplinary Experts in AI, chemistry, and automation, driving innovation

  • 300,000+

    Synthetic routes designed annually for target molecules

  • 2 million +

    Available building blocks to draw from

Trusted by
Industry Leaders

Chemical.AI collaborates with top pharmaceutical companies, CROs, biotech firms, and research institutions. Our technology is actively used in medicinal chemistry, process development, and high-throughput automation, providing researchers with faster, more reliable synthesis solutions.

Ready to take synthesis to the next level?

Let ChemAIRS streamline your workflow, reduce errors, and fuel your next breakthrough.