The attention operator remains a critical performance bottleneck in large language models (LLMs), particularly for long-context scenarios. While FlashAttention is the most widely used and effective GPU-aware acceleration algorithm, it must require time-consuming and hardware-specific manual implementation, limiting adaptability across GPU architectures. Existing LLMs have shown a lot of promise in code generation tasks, but struggle to generate high-performance attention code. The key challenge is it cannot comprehend the complex data flow and computation process of the attention operator and utilize low-level primitive to exploit GPU performance.To address the above challenge, we propose an LLM-friendly Thinking Language (LLM-TL) to help LLMs decouple the generation of high-level optimization logic and low-level implementation on GPU, and enhance LLMs’ understanding of attention operator.Along with a 2-stage reasoning workflow, TL-Code generation and translation, the LLMs can automatically generate FlashAttention implementation on diverse GPUs, establishing a self-optimizing paradigm for generating high-performance attention operators in attention-centric algorithms.Verified on A100, RTX8000, and T4 GPUs, the performance of our methods significantly outshines that of vanilla LLMs, achieving a speed-up of up to 35.16×.Besides, our method not only surpasses human-optimized libraries (cuDNN and official library) in most scenarios but also extends support to unsupported hardware and data types, reducing development time from months to minutes compared with human experts.

The discovery of novel mechanical metamaterials, whose properties are dominated by their engineered structures rather than chemical composition, is a knowledge-intensive and resource-demanding process. To accelerate the design of novel metamaterials, we present MetaScientist, a human-in-the-loop system that integrates advanced AI capabilities with expert oversight with two primary phases: (1) hypothesis generation, where the system performs complex reasoning to generate novel and scientifically sound hypotheses, supported with domain-specific foundation models and inductive biases retrieved from existing literature; (2) 3D structure synthesis, where a 3D structure is synthesized with a novel 3D diffusion model based on the textual hypothesis and refined it with a LLM-based refinement model to achieve better structure properties. At each phase, domain experts iteratively validate the system outputs, and provide feedback and supplementary materials to ensure the alignment of the outputs with scientific principles and human preferences. Through extensive evaluation from human scientists, MetaScientist is able to deliver novel and valid mechanical metamaterial designs that have the potential to be highly impactful in the metamaterial field.