Entos accelerates molecular discovery through physics-based machine learning.

Our technologies drive molecular innovation through thousandfold speed-ups in simulations and transformative improvements in accuracy.

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We are passionate about science, just like you. We work with clients to provide the best software and machine learning products for their discovery and development needs. Contact us to learn how we can help.

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machine learning

Entos machine learning

  • Make the most of your proprietary data through physics-based machine learning
  • Machine-learning technology for fast, accurate energy and force evaluations in simulations
  • Mapping of chemical space, and direct prediction of high-value chemical and biochemical properties
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Qcore: physics-based simulation engine

  • Full suite of quantum molecular simulation tools, enhanced by unique embedding and machine learning capabilities
  • Powerful workflow integration capabilities, and integration with the Entos Python simulation environment
  • Runs locally, on a server, or in the cloud
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Entos for education and academic science

  • Qcore is free for academic use, with effortless conda installation
  • Entos Python experience for powerful workflows with a simple, intuitive interface
  • The power of Entos in a JupyterLab environment – try for free
  • Entos Envision – chemical discovery in your web browser

Our technology is applicable to


New ML models can replace DFT in pharma, with 1000x speedups

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Understanding energy flow in collisions of hydrogen on graphene

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Qcore simulations for fluoride-ion battery electrolytes

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Multiscale condensed-phase simulation for polyolefin catalysis

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