We are an AI for science lab rooted in the fields of AI × quantum × chemistry to develop Lego-like AI-powered tools that revolutionize the chemistry research paradigm. At our core, we’re dedicated to using the latest advances in artificial intelligence and quantum computing to create practical, reliable tools that tackle real-world scientific challenges. Guided by the philosophy of “developing useful, not just fancy, tools,” we explore the frontiers of AI4Science and build resources that scientists can truly use. While our central focus is on quantum chemistry, our interests extend broadly to address diverse challenges across the scientific landscape.

🔬 Applying AI and deep learning to solve electronic-structure problems, including complex and strongly correlated systems.

⚛️ Designing AI-assisted quantum algorithms for hardware and leveraging AI × quantum computing to accelerate chemical discovery.

🔗 Developing a foundation model for computational chemistry via multi-scale, physics-informed models that integrate data-driven and physics-driven approaches.

🌐 Building experiment-friendly, open-source protocols that bridge computational predictions with laboratory experiments.

🤝 We believe in collaboration and community: beyond fundamental research, we strive to make our tools accessible and user-friendly for experimentalists and non-AI experts. As active contributors to and members of the AI4Science community, we are also engaged in outreach and education to inspire the next generation of scientists. We are members of the IAS Center for Complex Quantum Systems and the IAS Center for AI for Scientific Discoveries.

We welcome motivated students, researchers, and potential collaborators to join us! Let’s work together to push the boundaries of computational chemistry and AI for Science.