XtalPi and Pfizer Expand Strategic Collaboration to Advance AI-Driven Drug Discovery and Materials Science Simulations

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CAMBRIDGE, Mass., June 29, 2025 /PRNewswire/ -- XtalPi (2228.HK), a leading global technology company in integrating artificial intelligence (AI) and robotics to advance the discovery of groundbreaking medicine and innovative materials, announced an expansion of its research collaboration with Pfizer to pioneer a next-generation molecular modeling platform for drug discovery. This initiative is focused on improving the accuracy of advanced physics-based methods with the speed, scalability, and expansive coverage of cutting-edge AI models to optimize the discovery and development of small molecule medicines. Building on the success of their existing strategic collaboration, Pfizer and XtalPi will now collaborate on the development of an enhanced platform to grasp Pfizer's rapidly expanding small molecule chemical space, with the goal of delivering accurate predictive tools with significantly improved throughput.

In a joint research paper published in 2024, XtalPi and Pfizer unveiled the development and validation of the first-generation of XtalPi Force Field (XFF), which demonstrated superior performance in predicting small molecules geometry at molecular quantum mechanics (QM) level, as well as accurate Free Energy Perturbation (FEP) calculations for binding affinity predictions. These capabilities are critical for computing and predicting small molecules' key properties such as efficacy and selectivity, enabling more precise drug screening and rational design.

Under this expansion of their collaboration, the two teams will focus on developing more accurate predictive models to Pfizer's proprietary chemical space, with the aim of further empowering small molecule drug discovery and development across a broader range of research applications. In the collaboration, XtalPi will deploy its XFEP platform, from parameter customization to FEP calculations, for Pfizer to use in its drug discovery efforts. With the goals of improved accuracy, high-throughput speed, and user-friendly interface, the platform will be designed to support Pfizer scientists across diverse drug design and development scenarios.

"Pfizer's leadership in pharmaceutical innovation and their deep scientific expertise have been invaluable in shaping the evolution of our AI-driven platform," said Dr. Jian Ma, CEO of XtalPi. "This collaboration demonstrates the transformative potential of XtalPi's computational platform combining physics-based insights with advanced AI technology, and propels us to develop even more powerful predictive tools. Together, we are building up a new platform for drug discovery, potentially unlocking possibilities that were once out of reach and accelerating the delivery of life-changing therapies for patients worldwide."

About XtalPi 

XtalPi Holdings Limited (XtalPi, 2228.HK) was founded in 2015 by three physicists from the Massachusetts Institute of Technology (MIT). It is an innovative R&D platform powered by quantum physics, artificial intelligence, and robotics. By integrating first-principles calculations, AI algorithms, high-performance cloud computing, and standardized automation systems, XtalPi provides digital and intelligent R&D solutions for companies in the pharmaceutical, materials science, agricultural technology, energy, new chemicals, and cosmetics industries. 

SOURCE XtalPi Inc.