OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

no code implementations • 4 Oct 2023 • Peter Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João PGLM Rodrigues, Jaime Rodriguez-Guerra, Andrew C. Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D. Chodera, Gianni de Fabritiis, Thomas E. Markland

Machine learning plays an important and growing role in molecular simulation.

Best Practices for Alchemical Free Energy Calculations

1 code implementation • 7 Aug 2020 • Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald, John D. Chodera, Maximilian Kuhn, Julien Michel, David L. Mobley, Levi N. Naden, Samarjeet Prasad, Andrea Rizzi, Jenke Scheen, Michael R. Shirts, Gary Tresadern, Huafeng Xu

Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another.

Texture and Color-based Image Retrieval Using the Local Extrema Features and Riemannian Distance

no code implementations • 7 Nov 2016 • Minh-Tan Pham, Grégoire Mercier, Lionel Bombrun, Julien Michel

A novel efficient method for content-based image retrieval (CBIR) is developed in this paper using both texture and color features.

Content-Based Image Retrieval Retrieval