Author

Hao Tang

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#graph neural networks Open access Oct 2026

ReactionGraphNeuralNetwork: graph neural network surrogate models for reaction properties

Code for graph neural network-based surrogate models used to predict reaction-related properties for reinforcement-learning-accelerated atomistic simulations.

Hoje Chun, Hao Tang, Bin Xing et al. · Zenodo (CERN European Organi... · 0 citations

#reinforcement learning Open access Oct 2026

RLVacDiffSim: Reinforcement learning-driven simulation of vacancy diffusion

Code used to train mean-first-passage-time/time-estimator models and run deep-reinforcement-learning-accelerated atomistic simulations of vacancy diffusion.

Hoje Chun, Hao Tang, Bin Xing et al. · Zenodo (CERN European Organi... · 0 citations