Deep Principle

Deep Principle is an AI for Chemistry/Materials startup founded in 2024 by an MIT-background team, led by CEO Jia Haojun and CTO Duan Chenru, both PhDs . The company builds generative AI and first-principles computing tools to accelerate materials discovery, replacing traditional trial-and-error lab work with predictive pipelines . Its technical stack centers on ReactiveAI, which has evolved into the agentic platform Agent Mira for tasks like molecular design and reaction prediction .

The company has published cover papers in Nature Computational Science, Nature Machine Intelligence, and Journal of the American Chemical Society for its diffusion models and LLM-for-science work, including OA-ReactDiff and the follow-up React-OT that cut transition-state prediction from days to 0.4 seconds . On the commercial side, it has secured over RMB 10 million in orders within roughly its first year, with partnerships including Shanhai Innovation for supramolecular materials and L'Oréal for formulation R&D .

Deep Principle has raised a seed round led by Linear Capital, a seed+ round from Hillhouse's GL Ventures, a nine-figure RMB Pre-A, and as of November 2025 a Series A of over RMB 100 million co-led by Alibaba Entrepreneurs Fund and Ant Group . It was also the only AI4S company invited to the 2025 Davos Summer Forum panel attended by Premier Li Qiang .