Breaking the Ground Truth Data Barrier - Using advanced quantum chemistry to provide high-quality training and co-inference data for physics- and AI-enhanced prediction of molecular properties
26 Sep 2024
Mendocino
Lead Generation & Optimization
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- How can new advances in GPU-powered, cloud-based quantum chemistry be used to make high-quality reference data tractable for large datasets of molecular properties?
- What molecular properties are addressable with such methodology, and what can we do to mitigate more challenging cases?
- How can we go beyond generating static ab initio datasets for one-time AI model training, and instead to move toward online co-inference with quantum chemistry computations providing real-time featurization of molecular properties that can be transferred to desired chemical observables?
- How can we move toward an ideal future scenario where physics- and AI-based methods are used together to produce ultrafast and high-quality molecular predictions for pharmacology applications?
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