AI + Quantum Chemistry Simulation Platform for New Material Discovery


HKQAI has developed the AI + Quantum Chemistry simulation plaform for new material discovery. It combines quantum mechanics methods, machine learning / big data and scientific computing technologies. Verified by a few experimental data, it can accurately predict various physical and chemical properties of materials.

  • AI + Quantum Chemistry Simulation Platform for New Material Discovery 0
  • AI + Quantum Chemistry Simulation Platform for New Material Discovery 1
  • AI + Quantum Chemistry Simulation Platform for New Material Discovery 2
Commercialisation opportunities
Collaboration Research and Technology Licensing
Problem addressed

The R&D of new materials is the key to maintain the core competitiveness of enterprises and the whole industry. The traditional R&D method is based on experience-driven trial-and-error experimentation, resulting in long R&D cycles, high costs and low efficiency. It cannot support the enterprises maintaining competitive advantage or the rapid development of the industry.

  • Requirement of the amount of experimental data is small
  • The combination of AI+quantum chemistry calculation greatly shortens the calculation time and improves the calculation accuracy
Key impact
  • Reduce cost and increase efficiency in new material R&D
  • Tailor-made and on-demand design and development to reduce the risk of trial-and-error and accelerate the commercialization process
  • Optimize the performance of existing materials and products for higher efficiency with more specific functions
  • Suitable for the R&D of new materials and devices in various fields such as lithium-ion batteries, OLEDs, fuel cells, and catalysts

Hong Kong Quantum AI Lab, also known as The Centre of Machine Learning for Energy Materials and Devices, was established through a collaboration between HKU and Caltech. It is funded by InnoHK, the world-class ten-billion I&T initiative of the Hong Kong Special Administrative Region Government. The centre is dedicated to making breakthroughs in the fundamental research area of AI + quantum chemistry and applying the latest scientific discoveries and technological advancements to facilitate the transformation and development of microelectronics, new energy, materials industries through digital technology.

Our areas of technological research and development include the AI + quantum chemistry simulation platform for discovering new materials, Li-ion battery design and simulation tools, battery health and life diagnosis tools, solid-state batteries, new catalysts, OLED emitter materials, robotic technologies, and more.

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