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End-to-End Differentiable Reactive Molecular Dynamics Simulations Using JAX

Mehmet Cagri Kaymak, Samuel S. Schoenholz, Ekin D. Cubuk, Kurt A. O'Hearn, Kenneth M. Merz Jr., Hasan Metin Aktulga. End-to-End Differentiable Reactive Molecular Dynamics Simulations Using JAX. In Abhinav Bhatele, Jeff R. Hammond, Marc Baboulin, Carola Kruse, editors, High Performance Computing - 38th International Conference, ISC High Performance 2023, Hamburg, Germany, May 21-25, 2023, Proceedings. Volume 13948 of Lecture Notes in Computer Science, pages 202-219, Springer, 2023. [doi]

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