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Aligned with
the Future Chemistry
the Future Chemistry
Explore Broader and Accessible Chemical Space Based on Automation, Proprietary Data and AI
AiFChem, A Dynamic Division of XtalPi, is Pioneering the Use of Artificial Intelligence to Drive the Next-Generation of Chemical Synthesis and Production.
Building Blocks
Catalogs
Catalogs
Virtual Library
Automated
Library Synthesis
Library Synthesis
FFS
FTE
Technology
The Discovery of New Substance
AI vs. Humans in Chemistry: Enhanced Prediction of Failed Reactions
Chemistry discovery is a process of iteration with a lot of trial and error. We aim to transform the discovery from labor-intensive to robot-intensive, and from experience-driven to data and AI driven.
Below is a comparison of the performance of our AI models against humans. The accuracy of models in prediction of failed reactions far exceeds that of humans.
Below is a comparison of the performance of our AI models against humans. The accuracy of models in prediction of failed reactions far exceeds that of humans.
AI predicts failed reactions much better Than Humans
AI Model
Reaction Predictive AI Models
Group 1 chemists
Ph.D.
Master with >5 Years Experiences
Group 2 chemists
Master with <5 Years Experiences
Prediction of Successful Reactions:
AI Model is better than Group 2
Prediction of Failed Reactions:
AI Model is better than all chemists
Suzuki Coupling (131 chemists, 100 Reactions)
89%
84%
78%
AI ModelGroup 1 ChemistsGroup 2 Chemists
81%
39%
48%
AI ModelGroup 1 ChemistsGroup 2 Chemists
SNAr Reactions (137 Chemists, 100 Reactions)
81%
81%
73%
AI ModelGroup 1 ChemistsGroup 2 Chemists
89%
49%
38%
AI ModelGroup 1 ChemistsGroup 2 Chemists
Our technical roadmap is to generate data through robotics and build AI models. We using robotics to collect standardized, large-scale data for each common reaction type. Based on these data, we developed models for synthesizability prediction and reaction condition recommendations and constantly continue to iterate and refine these models through testing and real-world applications.
TechnologyAutomated Synthesis
XtalPi has established the world's largest chemical reaction robot platform, consisting of more than 200 robots. The robot platform streamlines chemical synthesis processes by seamlessly connecting solid and liquid dispensing, cooling/heating, stirring, dilution, filtration, and LCMS analysis. lt operates 24-7 and records data in real-time, providing complete, standardized, and reproducible data.
Technology
End-to-end Digitalization
1. End-to-end digital solution was implemented to meticulously monitor the entire lifecycle data of each sample from material to final compund. This comprehensive tracking applies regardless of the sample's location, be it within laboratory fume hoods, on automated machine, or inside analytical instruments.
2. The digital data engine provides high-performance reliability for the enormous generation of analytical data for experiments, along with its capacity for necessary evaluation and validation by chemists.
3. The digital interactive system integrates a variety of customized software tools tailored specifically for chemists and collaborators, all of which are enhanced with advanced AI algorithms for improving performance and efficiency.
4. The digital data platform manages and analyzes billions of virtual molecular data points with high-performance computing, ensuring that this vast repository is seamlessly integrated with real-world experimental and manufacturing processes in real-time.
2. The digital data engine provides high-performance reliability for the enormous generation of analytical data for experiments, along with its capacity for necessary evaluation and validation by chemists.
3. The digital interactive system integrates a variety of customized software tools tailored specifically for chemists and collaborators, all of which are enhanced with advanced AI algorithms for improving performance and efficiency.
4. The digital data platform manages and analyzes billions of virtual molecular data points with high-performance computing, ensuring that this vast repository is seamlessly integrated with real-world experimental and manufacturing processes in real-time.
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