AI and Machine Learning Services

CAS Services - Advanced Content Solutions

Capture the promise of big data

Investment in AI is at an all-time high, yet many are struggling to showcase measurable gains. Complexities of scientific information make it even harder. Machine learning generates more accurate predictions, improves transferability and drives data-driven decisions when optimized with large volumes of high-quality, structured and diverse data. 

Our custom services provide the data, insights and technologies needed to accelerate drug discovery, drive materials innovation and transform R&D.

Investment in AI is at an all-time high, yet many are struggling to showcase measurable gains. Complexities of scientific information make it even harder. Machine learning generates more accurate predictions, improves transferability and drives data-driven decisions when optimized with large volumes of high-quality, structured and diverse data. 

Our custom services provide the data, insights and technologies needed to accelerate drug discovery, drive materials innovation and transform R&D.

Partner with CAS for powerful predictions

High-quality, scientific data from CAS has shown to improve AI prediction accuracy by more than 30%

The CAS content collection comprehensively covers areas such as synthesis, substance properties, biosequences, drug discovery and more. Our highly structured, big data environment includes proven data standards, architecture, schemas and taxonomies that support highly flexible and transferable applications of specialized datasets. Power your model with content from the CAS collection or commission our scientists to curate a dataset configured to your unique specifications.

Services include:

  • Content licensing for algorithm training and model validation 
  • Custom curation of datasets configured to unique model requirements
  • Data harmonization and structuring
  • Customized molecular fingerprints to optimally encode chemical structures
  • Custom consulting
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Impact of data quality on machine learning results

See how enhancing the quality of the input data alone, without changing the algorithm, impacts prediction accuracy of an algorithm designed to assess the biological activity of compounds relative to different targets in this quantitative study by CAS data scientists. 

More and better data is obvious. What isn’t obvious is how data is interpreted. Encoding requires expert chemistry knowledge. CAS descriptors get better results because of the expertise of their scientists.

Dr. Alpha Lee
Co-founder/Chief Scientific Officer
PostEra

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