AI and Machine Learning Services

Insights

Whitepapers

Predicting New Chemistry: Impact of High-Quality Training Data on Prediction of Reaction Outcomes

Scientists at Bayer expand their understanding into new, useful chemistry by improving the predictive power of a synthesis planning model with …

Data modeling - A fundamental pillar of AI

How your data is organized and stored, and the data relationships within, is defined by a data model. An effective model allows users across your …

Data quality: The not-so secret sauce for AI and machine learning

The promise of artificial intelligence has always felt more like a future state, but the reality is that many companies are already adopting AI …

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Getting started in informatics

Combining intuition with data is far more powerful than intuition alone. So whether your organization is just getting started with Machine Learning …

Data quality improved prediction of biological activity

AI and machine learning are showing great promise for enhancing research productivity in many disciplines. However, there are still many …

3 ways AI is accelerating research breakthroughs

Artificial Intelligence (AI) is often talked about as a wave of the future. However, there's no question these emerging technologies already play …

Data enrichment for big data analysis

Learn how getting big data enrichment right in scientific fields still requires human intelligence.

Accelerating innovation in materials science with machine learning

Given the wide range of applications and benefits offered by ML, there is a current push to implement it in the materials science sector, with many …

Unlocking healthcare innovation with AI

At this year's The Wall Street Journal (WSJ) Health Forum in Washington D.C., I had the pleasure of moderating a panel of industry leaders in …

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

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.

See how R&D leaders optimized AI & machine learning

Press Releases

Tackling Brazil’s patent application backlog with Machine Learning

The National Institute of Industrial Property (INPI) of Brazil and CAS have signed a formal Technical Cooperation Agreement to test and optimize the …

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Case Studies

Curated Training Sets for Innovative AI Predictions

Utilizing only internal data can lead to the lack of specific electronic, structure and device properties required to generate innovative machine …

Whitepapers

Building A Foundation For Profitable Digital Transformation in Sci-Tech R&D

Artificial Intelligence may be hot right now, but the smart money is investing in data. See how CAS solutions can help.

Case Studies

Immersive training unlocks new value from data

A strong data platform enables valuable R&D data to be integrated where and when it is needed. Yet, managing scientific data requires expertise. …

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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