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Posted: 2025-05-05 16:08:32 UTC
This article contains some claims that remain unverified. While much of the content may be accurate, exercise care when relying on this information.
This article contains some claims that remain unverified. While much of the content may be accurate, exercise care when relying on this information.
Status
Last Updated
2025-05-05 16:08:57 UTC
Verified By
Rollup News
RowanSci releases Egret-1, a family of open-source neural network potentials that match or exceed the accuracy of quantum chemistry for organic & biomolecular simulation, addressing the accuracy-speed tradeoff in molecular simulations.
Egret-1 models match or exceed the accuracy of quantum chemistry.
Faster speeds, optimizing insulin structure in under three minutes on a single NVIDIA H100.
Calculations run in <2 seconds on CPU, compared to 15 minutes with density-functional-theory methods.
Released under an MIT license for easy building and understanding of real-world limitations.
Steep accuracy–speed tradeoffs in simulating molecules & materials.
Existing cheaper methods are unreliable and often give incorrect predictions.
Neural network potentials (NNPs) are typically less accurate than quantum mechanics (QM).