Package agent-generated scientific code, figures, tables, data, logs, and conclusions into a navigable workspace result with stable paths and a concise manifest. Use near the end of computational tasks.
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查看安装方法安装前可以查看交给 AI 代理的指令内容。
Use this workflow after analysis to make results easy to inspect in the DeepScience workspace.
results/
README.md
manifest.json
figures/
tables/
data/
code/
logs/
Adapt the layout to the project instead of creating duplicate directory trees.
final2, new, or test.README.md explaining the question, execution entry point, environment, outputs, and known limitations.manifest.json with each artifact's relative path, type, description, originating step, and creation time when known.Do not move or overwrite user files merely to enforce this layout. Package only files created or intentionally updated by the current task.
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Simplest distributed training API. 4 lines to add distributed support to any PyTorch script. Unified API for DeepSpeed/FSDP/Megatron/DDP. Automatic device placement, mixed precision (FP16/BF16/FP8). Interactive config, single launch command. HuggingFace ecosystem standard.
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ADMET property prediction for drug candidates. Full pharmacokinetic panel (Caco-2, PPB, clearance, CYP), toxicity (hERG, AMES, DILI), drug-likeness (Lipinski, QED), using RDKit descriptors and TDC models.
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Interpretable ADMET analysis with mechanistic reasoning. Maps liabilities to structural causes and biological pathways. Based on CoTox (Park 2025) and DrugR (Liu 2026).
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This skill should be used for time series machine learning tasks including classification, regression, clustering, forecasting, anomaly detection, segmentation, and similarity search. Use when working with temporal data, sequential patterns, or time-indexed observations requiring specialized algorithms beyond standard ML approaches. Particularly suited for univariate and multivariate time series analysis with scikit-learn compatible APIs.
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Infer gene regulatory networks (GRNs) from gene expression data using scalable algorithms (GRNBoost2, GENIE3). Use when analyzing transcriptomics data (bulk RNA-seq, single-cell RNA-seq) to identify transcription factor-target gene relationships and regulatory interactions. Supports distributed computation for large-scale datasets.
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Comprehensive Python library for astronomy and astrophysics. This skill should be used when working with astronomical data including celestial coordinates, physical units, FITS files, cosmological calculations, time systems, tables, world coordinate systems (WCS), and astronomical data analysis. Use when tasks involve coordinate transformations, unit conversions, FITS file manipulation, cosmological distance calculations, time scale conversions, or astronomical data processing.
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