Revolutionary physics-based machine learning

Our core technologies use physics-based machine learning features, derived from efficient quantum mechanical calculations, to map chemical space with unprecedented fidelity and transferability.

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OrbNet workflow
machine learning

Machine learning

We use features derived from mean-field-cost quantum calculations, either in a molecular orbital or atomic orbital representation. The resulting ML models have unprecedented transferability, and our deep-learning architectures can be trained for both energy and property predictions. ML for energy predictions provides thousandfold improvements in efficiency relative to conventional DFT methods. Quantum-mechanical features compactly represent chemical space for the efficient machine-learning of high-value molecular properties.

software

Qcore Simulation Engine

Our Qcore quantum simulation engine integrates state-of-the art implementations of standard methods from quantum chemistry with machine-learning featurization and prediction engines and a suite of unique features for quantum embedding.

Core methods are available such as Hartree-Fock theory, density functional theory, and modern semiempirical methods, all wrapped in an efficiently parallelized application, developed by a team of dedicated software engineers. Tools for chemistry (such as constrained and unconstrained geometry optimization, transition-state search, ab initio dynamics, frequencies, etc) are available for all methods.

Install with conda and use our Qcore tutorials to get started.