Autonomous Algorithm Discovery for Ptychography via Evolutionary LLM Reasoning

Iterative ptychographic reconstruction algorithms are widely used for coherent diffractive imaging but can exhibit slow convergence under realistic experimental conditions. We propose a machine learning-augmented approach that accelerates iterative ptychographic reconstruction by introducing a learned fast-forward operator applied during reconstruction. Following an initial warm-up using standard iterations, the fast-forward operator advances the reconstruction toward a more converged state, after which conventional iterative updates are resumed. This strategy preserves the physical consistency and flexibility of established ptychographic solvers while reducing the number of iterations required for convergence. The model is trained on diverse ptychographic datasets and evaluated on experimental data acquired in a different year, demonstrating robustness and temporal generalization. Compared with conventional iterative solvers, the machine learning-augmented method achieves comparable reconstruction quality while converging faster in terms of Poisson negative log-likelihood, yielding over a two-fold reduction in wall-clock time. The approach has been integrated into an existing reconstruction pipeline and deployed in production at a synchrotron beamline, demonstrating practicality for real-time experimental operation.

Scientific data processing often requires task-specific algorithms or AI models, creating a barrier for domain scientists who need to analyze their data but may not have extensive computing or image-processing expertise. This barrier is especially pronounced when data are noisy, have a high dynamic range, are sparsely labeled, or are only loosely specified. We introduce CVEvolve, an autonomous agentic harness with a zero-code interface for scientific data-processing algorithm discovery. CVEvolve combines a multi-round search strategy with tools for code execution, evaluation implementation, history management, holdout testing, and optional inspection of scientific data and visual outputs. The search alternates between discovery and improvement actions, and uses lineage-aware stochastic candidate sampling to balance exploration and exploitation. We demonstrate CVEvolve on X-ray fluorescence microscopy image registration, Bragg peak detection, high-energy diffraction microscopy image segmentation, and hybrid analytical-learning-based affine registration. Across these tasks, CVEvolve discovers algorithms that improve over baseline methods, while holdout test tracking helps identify candidates that generalize better than later over-optimized alternatives. These results show that zero-code, autonomous LLM-powered algorithm development can help domain scientists turn unstructured scientific image data into practical algorithms and downstream scientific discoveries.

Computational imaging, which recovers hidden signals from indirect, noisy measurements, underpins quantitative discovery across scientific disciplines, yet building a correct reconstruction pipeline demands deep domain expertise and remains laborious even for domain scientists. We introduce Imaging-101, a benchmark of 57 expert-verified computational imaging tasks spanning six scientific domains, each grounded in a peer-reviewed paper and canonicalized into a standardized four-stage pipeline (preprocessing, forward physics modeling, inverse solver, and visualization) Three evaluation tracks (planning, function-level unit tests, and end-to-end reconstruction) probe distinct agent capabilities across the full pipeline. Evaluating seven frontier LLMs uncovers systematic challenges in applying coding agents to computational imaging that go beyond those exposed by general coding benchmarks, spanning algorithm selection, physical convention handling, and pipeline integration. These findings highlight concrete capability gaps and point toward skill-augmented, domain-specialized agents as a practical path to reliable computational imaging assistance.