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Catalexis Reaction Optimization Platform

Catalexis is an AI-driven platform for catalyst screening and reaction optimization, combining a curated 23-ligand phosphine kit with BayBE Bayesian machine learning to accelerate Buchwald-Hartwig aminations, Suzuki-Miyaura couplings, and any other chemical transformation. Built for both manual benchtop workflows and high-throughput experimentation (HTE), Catalexis replaces trial-and-error screening with data-driven ligand rankings and guided reaction optimization.

Not running a cross-coupling reaction? No problem. The BayBE-powered optimization portal is designed to be used without the phosphine ligand screening kit. Define your own reaction variables, ligand, base, solvent, temperature, equivalents, or any custom parameter, and let BayBE propose the most informative experiments to run next. It allows total flexibility for your reaction, across up to 1,000,000 reaction combinations.

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How Catalexis works?

Catalexis operates in two phases. Phase 1 screens monophosphine ligands for Pd-catalyzed cross-coupling reactions, a single 23-ligand screen surfaces top performers from a database of 400+ phosphine ligands in days, not weeks. Phase 2 uses the BayBE optimization engine to explore and refine reaction conditions across any defined parameter space, for any reaction class, independently of Phase 1.

Step 1 - Order Your Catalexis Kit

Step 1: Order Your Catalexis Kit

Choose the format that suits your workflow:

50 mg Ligand Kit - 23 phosphine ligands + Pd source + 5 portal tokens.   

1 µmol Screening Plates - five plates (23 ligands each) + Pd source + 5 portal tokens.

    Step 2 - Run Your 23‑Ligand Screening Reactions

    Run your 23‑ligand screen using your chosen substrate and conditions, keeping all variables constant. Compatible with manual setups and automated HTE workflows.

      Step 3 - Upload Your Reaction Results to the Catalexis Portal

      Upload your reaction yields (0 -100) into the Catalexis portal and redeem 1 token to receive your top ligand candidates. No chemistry metadata needed.

        Step 4 - Generate AI Driven Ligand Rankings Driven Ligand Rankings

        Catalexis compares your data against its database of 400+ ligands and highlights top performers. 

          Step 5 - Optimize With Guided Recommendations

          Define your reaction parameters and let the BayBE (Bayesian back-end) ML engine propose  the most promising next experiments within your chemical space, thereby, allowing you to sample the chemical space more efficiently than traditional DOE approaches.

            Step 6 - Explore the Reaction Space with BayBE

            Upload your new results and instantly receive suggested next conditions to continue improving yield

              Step 7 - Repeat to Refine Results

              Iterate steps 5-6 until your reaction achieves the desired target, be it yield, conversion, byproduct limitation or other custom variable.

                Browse Catalexis Portal

                Why Choose Catalexis Over Traditional Catalyst Screening?

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                User Testimonials

                Discover how Catalexis is transforming labs – here’s what chemists are saying about their experience:

                “Catalexis significantly streamlined our di-amination reaction optimization of 1,3-dichlorobenzene, saving time by providing a curated set of ligands to screen. After three rounds of screening, we identified the best ligand for our final industrial-scale process.”

                Pharma Biotech Process Development Lab

                “The suggested ligands delivered excellent results, including some I hadn’t initially considered trying.”

                Academic Medicinal Chemistry Lab

                "Catalexis is a nice tool wherein a kit of 23 ligands has the potential to evaluate and predict the performance of around 500 ligands with the help of AI."

                Synthetic R&D Chemist

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                To contact us and learn more about the platform, please fill out the form with your dedicated request. Fields marked with an asterisk (*) are mandatory.

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