Peiyu Zhang*,Yang Liu, Xuekun Shi, Jian Ma, Shuhao Wen

XtalPi Inc.International Biomedical Innovation Park II 3F,
2Hongliu Rd, Futian District, Shenzhen

EXTENDED ABSTRACT: We have developed an integrated, closed-loop research workflow with a tightly interwoven trifecta of quantum physics and AI-powered in silico tools, robotics-based autonomous labs, and expert domain knowledge from scientists. Such a three-pronged approach has demonstrated great potential in transforming new materials R&D from a labor-intensive practice to a computation and automation-intensive model that drives innovation at scale. To better address the bottleneck challenges in discovering and designing new materials and improve the throughput and success rate of their synthesis, we have established the world's largest autonomous synthesis lab with a large-scale scheduling system and a series of automated equipment of modulated functions that allow for highly parallel workflows to reach optimal efficiency. Inspired by modular design and a human-machine cooperation model, this autonomous lab requires only a few scientists to command over 200 robotic workstations programmed for various common tasks including storage, feeding, reaction, characterization, and post-processing purification. Both the experiment modules and the interconnecting AGVs (automated guided vehicles) are equipped with highly flexible robotic arms, which allow them to synthesize various types of materials with precision and securely transfer the experiment materials throughout the synthesis and characterization steps. We have also proposed a unified chemical language to control the robotic equipment with optimal efficiency throughout the synthesis procedures and obtain the final products as well as reproducible, high-quality data in real time. XtalPi's intelligent and autonomous platform has served more than 300 R&D projects for over 180 clients and has been proven to significantly cut down research time while increasing the success rate of the physical identification of the designed new materials.

Keywords: robotics, artificial intelligence, automation, high-throughput experimentation, chemical synthesis