데이터·AI 스킬

D2 diagramming language reference for architecture diagrams, sequence diagrams, grid layouts, SQL tables, and class diagrams. Produces .d2 files rendered via CLI or playground.

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PostgreSQL database agent: deploy locally (Docker/K8s), manage schemas, run queries, analyze performance, configure permissions, and seed data.

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Build MySQL queries, perform CRUD operations, and manage transactions using @axiosleo/orm-mysql. Use when writing database queries, building where conditions, inserting/updating/deleting rows, managing transactions, or working with the ORM query builder in this project.

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Use Therapeutics Data Commons through the PyTDC Python package for registry discovery, approved dataset access, task-aware splits (scaffold, cold-start, temporal, combination), evaluator metrics, benchmark groups, and bounded molecular-oracle workflows. Use this skill to find which TDC datasets exist for a therapeutic task, load them with a split that does not leak, score predictions with the task's own official metric rather than a generic one, and run benchmark groups reproducibly. Also trigger on PyTDC, Therapeutics Data Commons, tdc.single_pred, tdc.multi_pred, ADMET Benchmark Group, scaffold split, get_split, or molecular oracles such as GSK3B, JNK3 and DRD2.

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Protein language models through the EvolutionaryScale `esm` Python SDK. Generate and embed sequences with ESM3 (multimodal sequence, structure and function prompting), extract per-residue and mean-pooled embeddings with ESM C, fold sequences with ESMFold2, and run inference locally or against the Forge and Biohub hosted clients. Use this skill for protein representation learning, variant effect and mutational scanning from likelihoods, sequence generation and inpainting, structure prediction from sequence alone, and embedding features for downstream models. Also trigger on esm, ESM3, ESMC, ESM Cambrian, ESMFold2, `from esm.models`, ESMProtein, GenerationConfig, forge.evolutionaryscale.ai, biohub.ai, or ESM_API_KEY.

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DiffDock and DiffDock-L diffusion-based molecular docking. Use for blind protein-small-molecule pose prediction from a PDB file or sequence plus SMILES/SDF/MOL2, batch docking over a CSV of complexes, virtual screening triage, sampling multiple poses per complex, and reading the confidence score correctly. Also trigger on DiffDock, DiffDock-L, inference.py, confidence_model, samples_per_complex, ESM embedding preparation for docking, or blind docking without a defined box. Not for binding affinity prediction — the confidence score ranks pose plausibility, not potency.

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Molecular featurization hub with one consistent interface over 100+ featurizers. Fingerprints (ECFP/Morgan, MACCS, atom pair, topological torsion, Avalon, RDKit, ERG), RDKit and Mordred descriptor sets, pharmacophore and 3D shape descriptors, scaffold keys, and pretrained embeddings (ChemBERTa, ChemGPT, MolT5, GIN, Graphormer) through a common transformer API with caching and parallelism. Use this skill to convert SMILES into model-ready feature matrices for QSAR, virtual screening, and molecular ML, and to choose between featurizer families. Also trigger on molfeat, MoleculeTransformer, FPVecTransformer, PretrainedHFTransformer, molfeat model store, or featurizer selection.

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Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For ready-made ADMET numbers without training a model use admet-prediction; for benchmark datasets and task-aware splits use pytdc.

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Query the ChEMBL database web services for measured bioactivity data, compound records and calculated properties, targets, assays, mechanisms of action, drug indications and warnings. Use this skill to build curated SAR or QSAR datasets for a target, look compounds up by SMILES, InChIKey, name, or ChEMBL id, run similarity and substructure searches, and check what chemistry is already known against a protein. Also trigger when a query mentions ChEMBL ids (CHEMBL...), pChEMBL values, IC50/Ki/Kd/EC50 retrieval, assay confidence scores, or ebi.ac.uk/chembl.

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Drive X/Twitter from the CLI (read, post, DM, lists, communities, Grok, scheduling, analytics). Use when an agent needs to read or act on X/Twitter. Every command prints one JSON envelope.

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Use near the end of EZ_math_model intake when external/user-corpus contains user-provided papers, notes, PDFs, datasets, or examples that should become a local AGENTS.md reference index.

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Step 4 of the PaperOrchestra pipeline (arXiv:2604.05018). ONE single multimodal LLM call that drafts the remaining paper sections (Abstract, Methodology, Experiments, Conclusion), extracts numeric values from experimental_log.md into LaTeX booktabs tables, splices the generated figures from Step 2, and merges everything into the template that already contains Intro + Related Work from Step 3. TRIGGER when the orchestrator delegates Step 4 or when the user asks to "write the methodology and experiments sections" or "fill in the rest of the paper".

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公开数据集发现入口。覆盖 Kaggle / UCI / HuggingFace / 天池。题目要求"自行 查找数据"或"补充外部数据"时启用；附件已含数据时**不调用**。

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Run the viz pipeline to render icons from existing glyphs. Entry point for the viz subproject covering palette generation, data building, manifest creation, and icon rendering for skills, agents, and teams. Always use build.sh as the pipeline entry point — never call Rscript directly.

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Review a data analysis for quality, correctness, and reproducibility. Covers data quality assessment, assumption checking, model validation, data leakage detection, and reproducibility verification. Use when reviewing a colleague's analysis before publication, validating an ML pipeline before production deployment, auditing a report for regulatory or business decision-making, or performing a second-analyst review in a regulated environment.

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AI intuitive exploration for approaching unknown codebases, problems, or systems without preconceptions. Adapts the Coordinate Remote Viewing protocol to AI investigation: cooldown (clear assumptions), staged data gathering (raw signals → dimensional → analytical), AOL management (separating observations from premature labels), and structured review. Use when investigating an unfamiliar codebase with unknown architecture, debugging a problem where premature hypotheses could mislead, exploring a domain with limited context, or when previous attempts have been led astray by assumptions and "beginner's mind" would be more productive.

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Register trained models in MLflow Model Registry with version control, implement stage transitions (Staging, Production, Archived) with approval workflows, and manage model lineage with comprehensive metadata and deployment tracking. Use when promoting a trained model from experimentation to production, managing multiple model versions across development stages, implementing approval workflows for governance, rolling back to previous versions, or auditing model changes for compliance.

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Plan a multi-stop tour route with waypoint optimization, drive/walk time estimation, and POI discovery along the route using OSM data. Covers geocoding, nearest-neighbor and TSP-based ordering, time/distance matrix calculation, and itinerary generation with points of interest. Use when planning a road trip or walking tour with multiple destinations, optimizing visit order to minimize travel time, discovering sites along a route, or comparing driving versus walking versus public transport options.

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Design monochrome ornamental patterns grounded in Alexander Speltz's classical ornament taxonomy. Covers historical period selection, motif structural analysis, prompt construction for line art and silhouette rendering, and AI-assisted image generation via Z-Image. Use when creating decorative borders, medallions, or friezes in a single color, exploring historical ornament styles through generative AI, producing line art or pen-and-ink renderings of classical motifs, or generating reference imagery for design or educational materials.

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Orchestrate end-to-end machine learning pipelines using Prefect or Airflow with DAG construction, task dependencies, retry logic, scheduling, monitoring, and integration with MLflow, DVC, and feature stores for production ML workflows. Use when automating multi-step ML workflows from data ingestion to deployment, scheduling periodic model retraining, coordinating distributed training tasks, or managing retry logic and failure recovery across pipeline stages.

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Conduct structured insect behavior observations using sampling protocols, ethogram categories, event recording, interaction logging, environmental context, and summary analysis. Covers focal animal sampling, scan sampling, all-occurrences sampling, and instantaneous sampling methods. Defines a standard insect ethogram with locomotion, feeding, grooming, mating, defense, communication, and rest categories. Includes timestamped event recording, intraspecific and interspecific interaction logging, environmental covariate documentation, and time budget analysis. Use when studying insect behavior for ecological research, documenting behavioral repertoires for a species, observing pollinator activity or predator-prey dynamics, or supporting conservation assessments with behavioral data.

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Design and operate a data integrity monitoring programme based on ALCOA+ principles. Covers detective controls, audit trail review schedules, anomaly detection patterns (off-hours activity, sequential modifications, bulk changes), metrics dashboards, investigation triggers, and escalation matrix definition. Use when establishing a data integrity monitoring programme for GxP systems, preparing for inspections where data integrity is a focus area, after a data integrity incident requiring enhanced monitoring, or when implementing MHRA, WHO, or PIC/S guidance.

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Organize, track, and value a trading card game collection. Covers inventory methods, storage best practices, grade-based valuation, want-list management, and collection analytics for Pokemon, MTG, Flesh and Blood, and Kayou cards. Use when starting a new collection and setting up inventory tracking, cataloging an existing collection that has grown beyond casual knowledge, valuing a collection for insurance or sale, or deciding which cards to submit for professional grading based on value potential.

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Set up systematic data labeling workflows using Label Studio or similar tools. Implement quality controls, measure inter-annotator agreement, manage labeler teams, and integrate labeled data into ML training pipelines. Use when starting a supervised ML project that requires labeled training data, when model performance is limited by insufficient labeled examples, when labeling text, images, audio, or video, or when implementing active learning to prioritize the most valuable examples.

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