データ分析、機械学習、LLMアプリ、プロンプト設計（8,757 件）
概要と使いどころ
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 graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.
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Complete mass spectrometry analysis platform. Use for proteomics workflows feature detection, peptide identification, protein quantification, and complex LC-MS/MS pipelines. Supports extensive file formats and algorithms. Best for proteomics, comprehensive MS data processing. For simple spectral comparison and metabolite ID use matchms.
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Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
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Builds QSAR / QSPR models using chemprop D-MPNN, MolFormer, Uni-Mol, ChemBERTa, random forest baselines, and Gaussian processes with explicit handling of OECD 5 principles, applicability domain (kNN, leverage, conformal prediction, Mahalanobis), scaffold-balanced splits, ensemble uncertainty, calibration (Platt, isotonic), feature importance (SHAP, atomic attribution), and prospective validation. Use when building target-specific predictive models from in-house bioassay data, ADMET endpoints, or selectivity profiles.
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Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
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Decision-grade statistical analysis for metabolomics intensity tables. Covers transformation and scaling (Pareto vs unit-variance as a hidden hypothesis), unsupervised structure (PCA/HCA for QC), permutation-validated PLS-DA/OPLS-DA (R2 vs Q2, double CV, VIP as heuristic), univariate testing (Welch/Mann-Whitney/ANOVA/LMM with covariate adjustment), and dependence-aware multiple testing. Use when testing which metabolites differ, building or validating a discriminant model, choosing a scaling, or correcting many correlated tests. For sample-wise normalization/drift correction see metabolomics/normalization-qc; for ML classifiers and selection-inside-CV leakage see machine-learning/biomarker-discovery and machine-learning/model-validation; for pathway interpretation see metabolomics/pathway-mapping; for design/power/multiplicity regime see experimental-design/multiple-testing.
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Calculates molecular fingerprints (ECFP/Morgan, FCFP, MACCS, RDKit, AtomPair, TopologicalTorsion, Avalon, MAP4, MHFP6) and physicochemical descriptors (Lipinski, QED, TPSA, Crippen LogP, 3D shape) with explicit choice tables, bit vs count semantics, and partial-charge model selection. Use when featurizing molecules for similarity, QSAR, virtual screening, or ML, or selecting the correct fingerprint for a chemotype-aware task.
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Standardizes molecular structures using ChEMBL chembl_structure_pipeline and RDKit rdMolStandardize covering sanitization, salt/solvent stripping, neutralization, tautomer canonicalization, stereochemistry standardization, mixture handling, and isotope normalization. Explicitly compares ChEMBL pipeline, canSARchem, and PubChem standardization choices. Use when preparing libraries for QSAR training, joining datasets across sources, deduplicating compound collections, or building canonical compound registries.
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Retrieve structurally similar compounds with known properties from ChEMBL/ZINC to ground predictions and inform optimization. Based on MolRAG (Xian 2025, ACL).
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Programmatic untargeted LC-MS feature extraction in R with the modern xcms 4.x MsExperiment/XcmsExperiment API, taking raw mzML to a feature table via CentWave peak detection, retention-time alignment, peak-density correspondence, gap-filling, CAMERA redundancy collapse, and built-in QC feature filtering. Use when converting centroided LC-MS runs into a features-by-samples matrix and deciding centWave/grouping/alignment parameters. For drift correction and QC/CV filtering execution see metabolomics/normalization-qc; for metabolite identification see metabolomics/metabolite-annotation; for the MS-DIAL GUI alternative with MS2Dec deconvolution see metabolomics/msdial-preprocessing; for downstream statistics see metabolomics/statistical-analysis.
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Performs ML-based protein-ligand pose prediction and scoring using DiffDock-L (diffusion-based), Boltz-1 / Boltz-2 (foundation model with affinity), Chai-1, AlphaFold3 ligand, EquiBind, TANKBind, NeuralPLexer, and hybrid workflows (DiffDock pose + GNINA rescore + PoseBusters QC). Explicit handling of when ML beats classical docking, when classical beats ML, the PB-invalid pose problem, and rescoring as the standard production hybrid. Use when modern docking is needed: foundation-model ligand-pose prediction, AI rescoring of classical poses, or scaffold-hopping in cross-docking scenarios.
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Hybrid ML + physics binding affinity prediction. Empirical scoring, MM/GBSA rescoring, multi-method consensus, and batch virtual screening for protein-ligand complexes.
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Analyze Chronote product adoption with PostHog and Langfuse, including active users, meetings, feature usage, AI telemetry, and privacy-safe resolution of active Discord guild IDs to live server names.
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Benchmark stellar-build skills to measure quality and the lift from optimization. Use when the user says "bench my skills", "bench-skills", "benchmark skills", "did optimization help", "measure my skills", "stellar-loop bench", or wants to quantify whether /optimize-skills actually improved things. Held-out eval prompts scored by an LLM judge, reproducible with fixed seeds. Fully local.
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Compile your local stellar-build usage traces into sharper skills. Use when the user says "optimize my skills", "optimize-skills", "improve my skills from usage", "learn from my traces", "stellar-loop optimize", or wants the learning loop to refine installed skills based on how they've actually been used. DSPy-style prompt optimization over the local trace store at ~/.stellar-build/traces — fully local, reversible.
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Rewrite a rough request into a sharp, structured prompt before acting on it. Use when the user says "reprompt this", "reprompt", "improve this prompt", "make this prompt better", "structure this request", or hands you a vague/underspecified ask you should sharpen first. Complements the automatic per-turn sharpener (the UserPromptSubmit hook) for explicit, heavier rewrites. Personalizes from ~/.stellar-build/profile.md when present.
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Review and rank an entire SCF round end-to-end from a CSV export. Supports Open Track, Integration Track, and RFP Track with track-specific scoring dimensions. Reads submission data directly from an Airtable CSV, auto-detects columns, categorizes, runs parallel batch reviews, cross-batch calibration, and final ranking. All output is markdown. Use when you have a CSV export of an SCF Build Award round and need to review, score, and rank every submission.
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Querying Stellar chain data via Stellar RPC (preferred) and Horizon (legacy). Covers RPC JSON-RPC methods, Horizon REST endpoints, streaming, pagination, historical queries, Hubble/Galexie for deep history, and the RPC/Horizon migration story. Use when reading balances, transactions, operations, ledgers, contract events, or building any indexer/analytics workflow.
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Surface current and recent Stellar Community Fund (SCF) round activity. Use when a user says "current SCF round", "what's happening with SCF", "active SCF submissions", "should I apply to SCF this round", "SCF deadline", "who is applying to SCF right now", "SCF round status", or "show me this round's submissions". Fetches live data from communityfund.stellar.org and cross-references with the LumenLoop ecosystem DB to flag repeat builders and category trends.
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Rules for the VenTu data layer — scripts/, public/data/, scores, buoys (IH/WMO), Open-Meteo, IPMA, Ecowitt, news, Dawn Patrol. Use whenever touching data scripts, generated JSON, scoring, staleness display, or any data source.
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Design prototype DataFields, generated component state, custom serializers, and compatibility-safe data contracts.
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Validate, migrate, and atomically persist files and configuration with safe fallback and restart coverage.
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Maintain weighted collections, datasets, groups, selectors, and random content tables.
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Implement replicated appearance data, GenericVisualizer mappings, sprite layers, overlays, and client visual systems.
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