Modern GPUs offer far higher throughput in low precision than in FP64, but exploiting this in conjugate gradient (CG) solvers is difficult because tolerance to reduced precision evolves with the Krylov state. We present EvoCG, a mixed-precision CG solver that treats tile-wise precision as an online control action rather than a fixed setting: a reinforcement-learning policy in the iteration loop selects per-tile precision from the evolving solver state, made profitable by co-design with a Tile-CSC unified mixed-precision SpMV kernel and a low-overhead in-loop runtime. Across 47 SPD matrices from eight scientific domains, EvoCG is the fastest solver overall, with geometric-mean speedups of 2.52x, 3.06x, 2.48x, 1.93x, and 6.99x over cuSPARSE, PETSc, Ginkgo, Mille-FP64, and Mille-Mixed. On the same substrate, it improves time-to-solution over EvoCG-FP64 by 1.28x at only 11.4% more iterations and 1.09% overhead, with FP64-recomputed final true-residual norms nearly identical to those of FP64, and extends to Jacobi-preconditioned CG without retraining, yielding a further 1.15x geometric-mean speedup over EvoCG-FP64.
Agentic artificial intelligence (AI) systems hold immense potential for automating complex workflows in materials discovery and design, but extending these capabilities to domain-intensive mechanistic studies remains challenging. General grain boundaries (GBs) exemplify this challenge, as their structural complexity complicates experimental characterization and atomistic modeling. Here, we present GBClaw, an agentic AI framework for investigating the structure and deformation of general GBs, which are common in real polycrystals yet remain understudied. By integrating large language models into a modular architecture, GBClaw effectively combines systematic simulations with targeted mechanistic analysis through iterative workflow refinement and dynamic replanning. Applied to 14 general asymmetric tilt GBs in nickel, the framework characterized interfacial defect structures and deformation modes across these incommensurate boundaries. It established a general approach to identify previously unobserved, widely spaced secondary GB misfit dislocations (SGBMDs) alongside closely spaced primary GB misfit dislocations (PGBMDs) in simulated atomic configurations and experimental images. Comparisons of GB sliding with and without SGBMDs revealed substantial differences in shear strength, underscoring the critical role of misfit-dislocation hierarchies in sliding resistance. Researcher-guided follow-up calculations further elucidated the structural origins of shear asymmetry and an anomalous shear response. This work demonstrates that combining agentic AI with domain expertise bridges high-throughput computational screening and deep mechanistic discovery at complex material interfaces.