AI Simulation

AI Simulation merges quantum and AI-based computational methods to make predictions and to guide business decisions with incredible precision. Numerous functions across nearly every industry will be revolutionized, including drug discovery, materials development, financial modeling, supply chain logistics, and more. 

SandboxAQ uses classical hardware to combine fast and accurate quantum mechanical predictions with AI-driven insights – what we call AQ technologies – to deliver practical impact. AQ is not one technology, but a sum of multiple techniques (tensor networks, quantum chemistry, generative modeling, NLP, and others) that our S&O teams apply to develop new chemical compounds for accelerating drug discovery and materials science. By running quantum-inspired algorithms on distributed networks, including using novel chip architectures such as GPUs and TPUs [1] [2] [3] [4] [5], we set new standards of computational accuracy and usefulness.

Our algorithms today run on the latest generation of classical CPUs and GPUs, using methods based on quantum algorithm development. These algorithms continuously improve along with advances in quantum computing, enabling our customers to benefit today from the highest-fidelity results possible without needing quantum hardware. As soon as scalable, error corrected quantum computers become available, our algorithms will leverage their power to deliver even more enhanced performance and invaluable insights.


  • Dramatically reduce the time, cost, and risk of identifying promising pharmaceutical compounds. 
  • Accelerate drug discovery: faster, more accurate predictions for lead generation and hitting targets.
  • Multi-objective optimization of drug properties. 
  • Accelerate drug development and clinical trials: In-silico tests adapted to the hypothesis, measuring the effect of the intervention. 

Materials Science

  • Harness the synergy of AI and quantum simulation to transform materials science. 
  • Discover new materials and enhance the performance of existing ones for various applications, including advanced materials for innovative battery chemistries and PFAS (“forever chemicals”) alternatives. 
  • Deliver increased efficiency, affordability, and sustainability. 
  • Empower researchers to investigate material properties with unprecedented precision.
  • Answer questions previously accessible only through direct lab experiments.

AQBioSim – Accelerating drug discovery from molecule to medicine

Presently, we focus on molecular simulation: accurately determining the quantum mechanical interactions between atoms and molecules. Our AI models then infer commercially relevant predictions from these interactions. Our AQ engine harnesses molecular simulation to deliver quantum-powered optimization, adding novel intellectual property to your pipeline. Organizations equipped with these insights and capabilities can secure competitive market advantage via the development of breakthrough products. 
AQBioSim - Accelerating drug discovery from molecule to medicine

The AQ Difference

SandboxAQ has built a global team with some of the world’s foremost experts in AQ, including physicists, biologists, computational and medicinal chemists.  We are working with global enterprises and government organizations to deliver practical solutions to the market today. Our expertise and deep ties with quantum leaders in academia, industry and the government make SandboxAQ uniquely qualified to develop unmatched AI simulation applications.

The AQBioSim Scientific Advisory Board

Current and former attributions

  • Dr. Geoff Ling - CEO, OnDemand Pharmaceuticals, Professor of Neurology, Johns Hopkins, DARPA Biotech
  • Dr. Samir N Khleif - Immunologist, Oncologist, Drug Discovery, NIH, Georgetown, Georgiamune
  • Dr. Mark Smith, PhD - Head of Medicinal Chemistry, Stanford, Sarafan ChEM-H, Roche
  • Dr. Steven Deitcher - CEO Bespoke Biotherapeutics
  • Dr. Patricia Weber, PhD - SBDD expert