• About Us

    About XtalPi

Our Story

XtalPi is an innovative technology company powered by artificial intelligence (AI) and robotics. Founded in 2014 on the MIT campus, XtalPi is dedicated to driving intelligent and digital transformation in the life science and new materials industries. With tightly interwoven quantum physics, AI, cloud computing, and large-scale experimental robotics, XtalPi offers a range of technology solutions, services, and products to accelerate and empower innovation for biopharmaceutical and new materials companies worldwide.

  • 1000+


  • 700+

    Scientists and technologists

  • 180+

    Collaboration projects in drug discovery & development

  • 200+

    Novel simulation algorithms

  • 100+


  • 150+

    Partners worldwide

XtalPi Global Facilities

  • Boston


    Cambridge Innovation Center (CIC), Kendall Square

    XtalPi Boston Site plays a key role in leading the business development efforts for clients in the United States, Europe, and some parts of Asia. The site also collaborates with pharmaceutical companies and scientific research institutions to drive innovation and growth in the industry.

  • Shenzhen


    Shenzhen Futian District International Biomedical Industrial Park

    Center for corporate operations and main R&D center

    Includes a full-scale synthetic chemistry lab, a pharmaceutical solid state R&D Lab and a drug discovery biology lab that together enable drug design and deliver solid-state research under our "A.I. computing + experiment" model.

    Site area: 130,000 ft2

    Visit XtalPi Shenzhen Dry & Automated Web Lab Online >>

  • Shanghai


    Shanghai Free Trade No. 1 Life Science and Technology Industrial Park

    XtalPi Shanghai Site offers an all-in-one drug discovery platform for small molecules and biologics, as well as cutting-edged modeling, automated synthetic chemistry, and biology services.

    Site area: 65,000 ft2

    Visit XtalPi Shanghai Automated Web Lab Online >>

    Shanghai Zhangjiang Science City

    Center for greater China business operations and development

  • Beijing


    Beijing Zhong Guan Cun Science Park (Z-Park)

    Committed to driving drug discovery innovation with big data and deep learning algorithms, and providing technology and services for drug discovery.

    Site area: 16,000 ft2



XtalPi officially established in Shenzhen;

Began developing research platform to study solid-state form of drugs;

Partnered with AWS to build large-scale cloud computing capabilities;


Established a CSP platform for crystal form prediction, leveraging QM and AI;

CSP platform proven accurate in blind test held by Pfizer

AI R&D center officially registered;


Developed XFF high-precision force field and XFEP for free energy perturbatiuon calculations

Established wet lab facilities for solid-state R&D, synthesis and experimental research;

Developed drug discovery platform for small molecules;


Began developing drug discovery platform for antibody, peptide and protein therapeutics


Established Amplified Chemical Synthesis service


Shenzhen Experimental and Computing R&D Center and Shenzhen Futian International Pharmaceutical Industrial Park were completed;

Shanghai Pharmaceutical Innovation R&D Center completed-Shanghai Pudong Free Trade Zone;

Domestic Business Center moved to a new site in Zhangjiang Science City;


Enhanced antibody drug research and development platform;

Established DEL screening technologies;








Founding Team

  • Wen Shuhao


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  • Ma Jian


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  • Lai Lipeng

    Co-founder/Chief Innovation Officer

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Honors and Awards

  • National high-tech enterprise

  • Postdoctoral Innovation Practice Base

  • Shenzhen academician (expert) workstation

  • Shenzhen Artificial Intelligence Drug Discovery-Engineering Research Center

  • ISO27001 Information Security Management System Certification

  • ISO9001 Quality Management System Certification

  • IP management system certification

  • 2022 Global Biomedical Technology

  • 2021 Forbes “China Top 50 Technological Enterprises”

  • 2021 Venture50 Top 50 / Venture50 Top 50 Digital Technology

  • 2021 “Star of the Future”, one of 21 high-growth innovation companies in 2021

  • 2020 MIT Technology Review Annual

  • 2020 Deloitte Technology Fast 20 Shenzhen

  • 2020 EY Fudan - China's Most Promising Seed Enterprise

  • 2020 CBInsights Digital Health 150 Digital HealthCare Companies That Transform the Future of Healthcare

  • 2020 36Kr The king of new infrastructure - TOP50 enterprises in the FIELD of AI

Sustainable Development

XtalPi’s mission is to help our partners discover and develop better therapies for patients faster by leveraging the latest in technological advances. In so doing, we expect to help deliver much needed treatments to patients with unmet medical needs. Our technology platform also helps to improve efficiency and productivity over the traditional R&D process, reducing wastes from unnecessary experiments and contributing to a more sustainable business. 

We hope to build a healthier tomorrow for everyone, and the planet.

Case Study

Helping Pfizer accelerate development of novel COVID-19 oral antiviral drug PAXLOVID

PAXLOVID is the world's first FDA-approved oral COVID-19 drug developed by Pfizer and sold around the world. To expedite the development of PAXLOVID (PF-07321332), Pfizer and XtalPi worked closely together, combining XtalPi's digital prediction algorithm and experimental validation. It took only six weeks for the teams to complete mutual validation and precise matching of drug crystal structure prediction against the experimental results, making possible the subsequent development and production.

XtalPi's computational prediction provided powerful evidence of the crystal structure designed by Pfizer being the most stable crystal structure under room temperature, thus making it suitable for scale-up and production. In this way CMC scientists were able to rapidly make research decisions and begin the process without delay. 

As an oral drug, PAXLOVID was developed in solid state to facilitate storage and transportation. Patients can self-administer the drug at home, leading to greater compliance, thus helping to alleviate the tremendous strain on the medical system at the height of the COVID-19 pandemic.