pymatgen
無料Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
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Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
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Parameter-efficient fine-tuning for LLMs using LoRA, QLoRA, and 25+ methods. Use when fine-tuning large models (7B-70B) with limited GPU memory, when you need to train <1% of parameters with minimal accuracy loss, or for multi-adapter serving. HuggingFace's official library integrated with transformers ecosystem.
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Merge multiple fine-tuned models using mergekit to combine capabilities without retraining. Use when creating specialized models by blending domain-specific expertise (math + coding + chat), improving performance beyond single models, or experimenting rapidly with model variants. Covers SLERP, TIES-Merging, DARE, Task Arithmetic, linear merging, and production deployment strategies.
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Provides guidance for performing causal interventions on PyTorch models using pyvene's declarative intervention framework. Use when conducting causal tracing, activation patching, interchange intervention training, or testing causal hypotheses about model behavior.
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Framework for computational fluid dynamics simulations using Python. Use when running fluid dynamics simulations including Navier-Stokes equations (2D/3D), shallow water equations, stratified flows, or when analyzing turbulence, vortex dynamics, or geophysical flows. Provides pseudospectral methods with FFT, HPC support, and comprehensive output analysis.
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High-performance RLHF framework with Ray+vLLM acceleration. Use for PPO, GRPO, RLOO, DPO training of large models (7B-70B+). Built on Ray, vLLM, ZeRO-3. 2× faster than DeepSpeedChat with distributed architecture and GPU resource sharing.
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Builds diagnostic and prognostic classifiers on omics feature matrices with regularized logistic regression, random forest, and gradient-boosted trees, handling the p>>n regime, batch shortcut learning, class imbalance, and probability calibration. Use when building a classifier from expression, methylation, or variant data, choosing an algorithm for high-dimensional small-n data, or diagnosing a suspiciously perfect AUC. For unbiased evaluation see machine-learning/model-validation; for feature selection see machine-learning/biomarker-discovery; for time-to-event outcomes see machine-learning/survival-analysis.
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Chunked N-D arrays for cloud storage. Compressed arrays, parallel I/O, S3/GCS integration, NumPy/Dask/Xarray compatible, for large-scale scientific computing pipelines.
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Validates predictive models on omics and biomedical data with nested cross-validation, group/batch/temporal-aware splits, the full data-leakage taxonomy, probability calibration, decision-curve net benefit, optimism correction, sample-size planning, and TRIPOD+AI reporting. Use when estimating model performance honestly, choosing a CV scheme, detecting leakage, or judging whether reported discrimination means the model is actually useful. For feature selection itself see machine-learning/biomarker-discovery; for confirmatory-trial inference see clinical-biostatistics/trial-reporting.
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End-to-end bulk time-course analysis from an expression matrix to temporal gene modules and per-cluster pathway enrichment. Orchestrates temporal DE (limma splines or DESeq2 LRT), Mfuzz/tslearn soft clustering of expression-profile shapes, GAM trajectory fitting, per-cluster GO enrichment against a temporal-gene background, and an OPTIONAL circadian rhythm-detection branch (MetaCycle/CosinorPy) that runs only when the design covers >=2 full cycles with >=6-8 evenly spaced samples per cycle. Use when analyzing a bulk time-series expression experiment from any omics platform and deciding limma-splines vs DESeq2-LRT for temporal DE, soft vs hard clustering, whether the sampling design even licenses rhythm detection, and which background to use for enrichment. Not for single-cell pseudotime (see temporal-genomics/trajectory-modeling for the bulk-vs-pseudotime boundary) or unknown-period discovery (see temporal-genomics/periodicity-detection).
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Evaluate LLM outputs using frontier models as judges. Use for pairwise model comparison, quality scoring with custom rubrics, and automated evaluation pipelines. Covers position bias mitigation, statistical significance, and generating preference data for DPO/RLHF.
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Fast tokenizers optimized for research and production. Rust-based implementation tokenizes 1GB in <20 seconds. Supports BPE, WordPiece, and Unigram algorithms. Train custom vocabularies, track alignments, handle padding/truncation. Integrates seamlessly with transformers. Use when you need high-performance tokenization or custom tokenizer training.
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Distributed computing for larger-than-RAM pandas/NumPy workflows. Use when you need to scale existing pandas/NumPy code beyond memory or across clusters. Best for parallel file processing, distributed ML, integration with existing pandas code. For out-of-core analytics on single machine use vaex; for in-memory speed use polars.
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Activation-aware weight quantization for 4-bit LLM compression with 3x speedup and minimal accuracy loss. Use when deploying large models (7B-70B) on limited GPU memory, when you need faster inference than GPTQ with better accuracy preservation, or for instruction-tuned and multimodal models. MLSys 2024 Best Paper Award winner.
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End-to-end proteomics workflow from MaxQuant output to differential protein abundance. Orchestrates data import, normalization, imputation, and statistical testing with limma (default) or MSstats for complex feature-level designs. Use when processing mass spectrometry proteomics.
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Framework for building LLM-powered applications with agents, chains, and RAG. Supports multiple providers (OpenAI, Anthropic, Google), 500+ integrations, ReAct agents, tool calling, memory management, and vector store retrieval. Use for building chatbots, question-answering systems, autonomous agents, or RAG applications. Best for rapid prototyping and production deployments.
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Use this skill for processing and analyzing large tabular datasets (billions of rows) that exceed available RAM. Vaex excels at out-of-core DataFrame operations, lazy evaluation, fast aggregations, efficient visualization of big data, and machine learning on large datasets. Apply when users need to work with large CSV/HDF5/Arrow/Parquet files, perform fast statistics on massive datasets, create visualizations of big data, or build ML pipelines that do not fit in memory.
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Scalable data processing for ML workloads. Streaming execution across CPU/GPU, supports Parquet/CSV/JSON/images. Integrates with Ray Train, PyTorch, TensorFlow. Scales from single machine to 100s of nodes. Use for batch inference, data preprocessing, multi-modal data loading, or distributed ETL pipelines.
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End-to-end neoantigen discovery from somatic variants to ranked vaccine candidates. Integrates HLA typing, MHC binding prediction, pVACtools neoantigen calling, and immunogenicity scoring. Use when identifying tumor neoantigens for personalized vaccine design or checkpoint biomarkers.
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End-to-end outbreak investigation from pathogen isolates to transmission networks. Orchestrates MLST typing, AMR surveillance, phylodynamic dating, and transmission inference with TransPhylo. Use when investigating disease outbreaks or tracking pathogen transmission chains.
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End-to-end imaging mass cytometry workflow from raw acquisitions to spatial cell analysis. Orchestrates image preprocessing, segmentation, phenotyping, and spatial statistics. Use when analyzing imaging mass cytometry data end-to-end.
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Detect and auto-install missing ToolUniverse research skills. Checks common Claude Code/Cursor/Codex skill directories for the canary file, and installs any missing skills if none found. Use when the plugin's research skills aren't loading, when migrating between clients, or when verifying a skill installation.
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End-to-end copy number variant detection workflow from BAM files. Covers CNVkit analysis for exome/targeted sequencing with visualization and annotation. Use when detecting copy number alterations from sequencing data.
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Install and configure ToolUniverse for any use case — MCP server (chat-based), CLI (command line with 9 subcommands), or Python SDK (Coding API with 3 calling patterns). Covers uv/uvx setup, MCP configuration for 12+ AI clients (Cursor, Claude Desktop, Windsurf, VS Code, Codex, Gemini CLI, Trae, Cline, etc.), full CLI reference (tu list/grep/find/info/run/test/status/build/serve), Coding API quickstart, agentic tools, code executor, API key walkthrough, skill installation, and upgrading. Use when user asks how to set up ToolUniverse, which access mode to use (MCP vs CLI vs SDK), configuring MCP servers, using the CLI, troubleshooting installation, upgrading, or mentions installing ToolUniverse or setting up scientific tools. Also triggers for "how do I use ToolUniverse", "what's the best way to access tools", "command line", "tu command", "coding API", "tu build".
日本語の概要は準備中です。原文の説明を表示しています。