01

Artificial Intelligence (AI) and robotics are revolutionizing the landscape of research, transforming the way we approach problem-solving and knowledge discovery.

Where can technology have the largest impact in drug discovery?

02
Our Growth & Reach

700+

Employees

160+

Granted patents

39

Partners across academia, pharama & biotech

10,000m2+

Lab area
03
our story

From quantum physics to drug discovery

In 2015, three MIT postdoctoral physicists met over pizza for a late-night brainstorming session. They discussed the untapped potential of quantum-physics in drug discovery, dreaming of a new era in science. They shared a vision: To revolutionize crystal structure prediction & transform drug research. 

The success of their CSP platform, proven to have industry-leading accuracy in a blind test by Pfizer, kickstarted a period of rapid growth and ultimately paved the way for a pivotal collaboration in bringing Paxlovid to the market during the COVID-19 pandemic. 

What started with crystal structure prediction has ignited a transformative journey in drug research, biotechnology, and materials science using AI, quantum physics, and robotics. 

We don’t just adapt to trends: we create them, relentlessly driving the evolution of science and technology.

Our History

2015

XtalPi founded in Boston, MA

Started crystal structure prediction and drug research services

Initiatied solid-state research solutions

 

2016

Established AI R&D Center 

Built CSP platform for crystal form prediction

2017

Launched AI-powered drug discovery platform

Started Partnerships with leading pharma companies to provide polymorph screening and selection service

2018

Developed high precision force field platform XFF and free energy perturbation calculation solution XFEP

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

 

2019

Initiated drug discovery platform project for antibody, peptide & protein therapeutics

2020

Started R&D of automation laboratory

Completed proof test of prototype machine of the automation station