More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...

Note from Dec 2022: The code here work beautifully and I plan to continue making minor bug fixes maintaining the current functionality. But I no longer will be making any improvements to this project.

We introduce the heat method for solving the single- or multiple-source shortest path problem on both flat and curved domains. A key insight is that distance computation can be split into two stages: ...

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