Scientists increasingly rely on open-source tools to support their research workflows, yet discovering relevant software among over 600 million GitHub repositories remains challenging. Existing code search benchmarks focus on general software engineering tasks and fail to capture the domain-specific vocabulary and needs of scientific computing. We present a curated corpus of 5,264 high-quality, domain-classified scientific repositories spanning five NASA Science Mission Directorate divisions -- Earth Science, Astrophysics, Planetary Science, Heliophysics, and Biological & Physical Sciences -- enriched with cleaned READMEs, extracted topics, and additional context from crawled links. Building on this corpus, we introduce two novel information retrieval benchmarks: (1) a repository search benchmark with 219 expert-curated queries designed by domain scientists, and (2) a large-scale code snippet retrieval benchmark containing 117,950 code snippets and 119,720 queries across seven programming languages. Baseline evaluations on repository search reveal significant performance variation across scientific domains. Code snippet retrieval proves equally challenging, with substantial variation driven by differing documentation practices, coding standards, and programming language conventions across scientific communities. All datasets and benchmarks are publicly released on HuggingFace to support research on scientific tool discovery.
Large language models (LLMs) excel at general-purpose code generation, yet how well they handle scientific code remains an open question. Existing datasets and benchmarks are limited in scale, domain coverage, or executable verification, leaving the true gap between current LLMs and reliable scientific code generators inadequately assessed. To address these limitations, we present SciCodePile, the largest scientific code corpus to date, constructed from 37,737 public repositories and collectively comprising 128GB of code that spans multiple computational science disciplines. From this corpus, we further curate an executable benchmark of 200 tasks, each equipped with a sandboxed execution environment and an automated test harness for functional verification. We evaluate 15 LLMs from both open-source and closed-source families on three tasks: prefix-to-suffix completion, fill-in-the-middle infilling, and executable code generation. Results show that scientific code generation remains highly challenging: The best CodeBLEU reaches only 38.13 and 38.37 on the two completion tasks, while the strongest model achieves just 12.30% Pass@1 on the executable benchmark, underscoring how far current models remain from reliable scientific code generation. To demonstrate the training utility of SciCodePile, we further show that continued pretraining on our corpus improves CodeBLEU by ×2.84 on scientific code completion, and instruction tuning on our data improves Pass@1 by ×4.79 on the executable benchmark. All code and data are available at https://huggingface.co/SciCodePile.
Code search has usually been evaluated as first-stage retrieval, even though production systems rely on broader pipelines with reranking and developer-style queries. Existing benchmarks also suffer from data contamination, label noise, and degenerate binary relevance. In this paper, we introduce \textsc{CoREB}, a contamination-limited, multitask \underline{co}de \underline{r}etrieval and r\underline{e}ranking \underline{b}enchmark, together with a fine-tuned code reranker, that goes beyond retrieval to cover the full code search pipeline. \textsc{CoREB} is built from counterfactually rewritten LiveCodeBench problems in five programming languages and delivered as timed releases with graded relevance judgments. We benchmark eleven embedding models and five rerankers across three tasks: text-to-code, code-to-text, and code-to-code. Our experiments reveal that: \circone code-specialised embeddings dominate code-to-code retrieval (∼2× over general encoders), yet no single model wins all three tasks; \circtwo short keyword queries, the format closest to real developer search, collapse every model to near-zero nDCG@10; \circthree off-the-shelf rerankers are task-asymmetric, with a 12-point swing on code-to-code and no baseline net-positive across all tasks; \circfour our fine-tuned \textsc{CoREB-Reranker} is the first to achieve consistent gains across all three tasks. The data and model are released.
Software increasingly functions as part of the scientific instrument itself, making failures in scientific code capable of compromising not only program behavior but also the evidence underlying scientific conclusions. Yet existing evaluations of coding agents largely emphasize aggregate task success, providing limited insight into why agents fail when repairing scientific software. We introduce \textbf{SWE-bench Science}, a repository-level benchmark for scientific software engineering comprising 119 tasks from 98 GitHub repositories across 20 scientific domains. Each task is organized into one of three paradigms: Issue-driven, Expert-exploratory, and Engineering-integration. Even the best-performing agent, \textbf{Claude Code with Opus-5 (max), achieves a pass@1 below 50%}, highlighting the substantial challenges posed by scientific software engineering. We identify four recurring failure mechanisms: deficits in scientific knowledge or abstraction, misguided exploration or surface-level repair, incomplete repair coverage or system integration, and failures to generalize scientific knowledge beyond observed cases in our analysis. We further conduct a paired ablation that removes explicit scientific guidance while preserving the repository and executable engineering context. The results show that scientific knowledge is not uniformly beneficial: well-grounded information can constrain repair and improve average performance and token efficiency, whereas poorly aligned guidance can induce anchoring and does not necessarily improve exact repair success. Together, SWE-bench Science provides a broad testbed for studying both the capabilities and failure mechanisms of coding agents in scientific software engineering.