Here, molecular graphs derived from the one-electron density matrix are introduced within a more general effort to explore whether incorporating electronic structure awareness allows a single model to ...

GRAPH_MODE, PYNATIVE_MODE MindSpore offers two execution modes: GRAPH_MODE: Compiles the computation graph in advance, for better performance and hardware utilisation. PYNATIVE_MODE: Executes ...

We define a graph-based rate optimization problem and consider its computation, which provides a unified approach to the computation of various theoretical limits, including the (conditional) graph ...

Compile seems to generate empty cudagraphs when the graph has no compute, this can create a deluge of warning messages for a multi-layer model. compile should avoid cudagraphing empty graphs.

Graph Fourier transform centrality (GFTC) is a valuable tool for identifying influential nodes within complex networks. However, applying the graph Fourier transform (GFT) to compute node centrality ...

Enhanced sampling simulations make the computational study of rare events feasible. A large family of such methods crucially depends on the definition of some collective variables (CVs) that could ...

The visualization of complex mathematical graphs once required high-end software and expensive equipment. Now, it’s at your fingertips. With Apple and Android apps, math enthusiasts, educators ...