high performance computing on graphics processing units: hgpu.org

Theoretical heterogeneous catalysis promises rapid catalyst discovery, yet computational and machine-learning predictions often deviate from experiment and stay confined to narrow material families, for want of a faithful, condition-aware catalytic simulator. We present CatDT (Catalysis Digital Twin), a self-evolving multi-agent system that builds an autonomous digital twin of a working catalyst, unifying gas-solid and liquid-solid modeling. From only a bulk crystal and a natural-language reaction description, eight specialized agents and 27 scientific tools predict stable facets, reconstruct working surfaces, enumerate and rank reaction pathways, locate transition states, and compute kinetics in 5-30 min on a single GPU. Two innovations address the hardest steps: UniMech finds dominant pathways for novel materials at over 10^3x lower cost than exhaustive enumeration by fusing agent-guided proposals with energy-cached graph search, and a memory-augmented reinforcement loop raises barrier-calculation success from 41% to 84% across 600 catalytic surfaces. Across seven gas-solid benchmarks — stepped metals, single-atom catalysts, ordered intermetallics, vacancy-rich 2D sulfides and carbides, and a strong-metal–support-interaction (SMSI) interface — every CatDT prediction lies within 0.5-2 times experiment over four orders of magnitude. For propane dehydrogenation, CatDT independently discovers non-precious candidates rivaling the Pt-based industrial benchmark, with a proposed Ni@ZrO$_2$ SMSI overlayer reaching a simulated TOF of 1.63s^-1 at ~100% selectivity. More broadly, the decisive factor for a faithful catalyst digital twin — or any multi-stage scientific simulator — is not raw LLM capability but the engineered harness around it: deterministic tools, persistent memory, and verified self-improvement that compound across models, tools, and runs.