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OpenMM 8 with Integrated Machine Learning Potentials

Published on
November 2, 2023

Acellera's CEO Gianni de Fabritiis and Senior Scientist Raimondas Galvelis are core contributors to OpenMM, the leading open-source molecular modeling package. Since 2020, ACEMD is built with OpenMM.

We're happy to announce the release of OpenMM 8. A key highlight is its machine learning integration, a major innovation we at Acellera had already developed for ACEMD last year.

Acellera's ML Contribution

Our engineering effort has enabled OpenMM to seamlessly incorporate PyTorch models into simulations, enhancing accuracy and efficiency. With this integration, researchers can tailor simulations more precisely than ever before.

Optimized Performance

Leveraging optimized CUDA kernels and custom PyTorch operations, OpenMM 8 delivers rapid simulations without compromising accuracy. A testament to Acellera's commitment to advancing molecular dynamics.

Read the full publication here.

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