SwarmThinkers: Learning Physically Consistent Atomic KMC Transitions at Scale

Can a scientific simulation system be physically consistent, interpretable by design, and scalable across regimes--all at once? Despite decades of progress, this trifecta remains elusive. Classical methods like Kinetic Monte Carlo ensure thermodynamic accuracy but scale poorly; learning-based methods offer efficiency but often sacrifice physical consistency and interpretability. We present SwarmThinkers, a reinforcement learning framework that recasts atomic-scale simulation as a physically grounded swarm intelligence system. Each diffusing particle is modeled as a local decision-making agent that selects transitions via a shared policy network trained under thermodynamic constraints. A reweighting mechanism fuses learned preferences with transition rates, preserving statistical fidelity while enabling interpretable, step-wise decision making. Training follows a centralized-training, decentralized-execution paradigm, allowing the policy to generalize across system sizes, concentrations, and temperatures without retraining. On a benchmark simulating radiation-induced Fe-Cu alloy precipitation, SwarmThinkers is the first system to achieve full-scale, physically consistent simulation on a single A100 GPU, previously attainable only via OpenKMC on a supercomputer. It delivers up to 4963x (3185x on average) faster computation with 485x lower memory usage. By treating particles as decision-makers, not passive samplers, SwarmThinkers marks a paradigm shift in scientific simulation--one that unifies physical consistency, interpretability, and scalability through agent-driven intelligence.

Generative Model for Material Experiments Based on Prior Knowledge and Attention Mechanism

Material irradiation experiment is dangerous and complex, thus it requires those with a vast advanced expertise to process the images and data manually. In this paper, we propose a generative adversarial model based on prior knowledge and attention mechanism to achieve the generation of irradiated material images (data-to-image model), and a prediction model for corresponding industrial performance (image-to-data model). With the proposed models, researchers can skip the dangerous and complex irradiation experiments and obtain the irradiation images and industrial performance parameters directly by inputing some experimental parameters only. We also introduce a new dataset ISMD which contains 22000 irradiated images with 22,143 sets of corresponding parameters. Our model achieved high quality results by compared with several baseline models. The evaluation and detailed analysis are also performed.