「science」の検索結果

Designs and validates quantitative targeted metabolomics assays (MRM/SRM on triple-quadrupole, PRM on high-resolution instruments) to report absolute concentrations. Covers the internal-standard strategy (external cal -> global IS -> standard addition -> stable-isotope-labeled IS), weighted calibration judged by back-calculated %RE not R-squared, ion-ratio quantifier/qualifier confirmation, matrix-effect/recovery characterization, and ICH M10 method validation. Use when quantifying a closed panel of known metabolites with units, building or validating an LC-MS/MS assay, choosing an IS or calibration weighting, or judging whether a reported concentration is trustworthy. For untargeted feature detection see metabolomics/xcms-preprocessing; for group statistics see metabolomics/statistical-analysis; for flux/MID/tracing see metabolomics/isotope-tracing.

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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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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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Turns untargeted LC-MS/MS features (m/z, RT, MS/MS) into confidence-stratified metabolite annotations using spectral-library matching (matchms), in-silico tools (SIRIUS/CSI:FingerID, MetFrag) and molecular networking, and assigns a defensible MSI/Schymanski confidence level to each. Use when naming detected features, scoring MS/MS against a reference library, running SIRIUS, or deciding what confidence level an evidence set actually supports. For upstream feature extraction see metabolomics/xcms-preprocessing and metabolomics/msdial-preprocessing; for downstream enrichment that must respect these levels see metabolomics/pathway-mapping; for lipid-specific structural annotation see metabolomics/lipidomics.

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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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Designs and analyzes stable-isotope-resolved metabolomics (SIRM / isotope tracing / fluxomics) experiments that measure metabolic ACTIVITY via 13C/15N/2H tracers, distinct from steady-state pool profiling. Covers tracer choice, isotopologue vs isotopomer, mass-isotopomer distributions (MID), fractional enrichment, the mandatory natural-abundance + tracer-purity correction (IsoCor, AccuCor), and the metabolic/isotopic steady-state vs non-stationary (INST-MFA) distinction. Use when feeding a labeled tracer and interpreting labeling patterns, correcting raw isotopologue intensities, computing or plotting an MID, or deciding tracing vs abundance profiling. For absolute pool concentration and MRM mechanics see metabolomics/targeted-analysis; for constraint-based genome-scale flux (FBA, not empirical tracing) see systems-biology/flux-balance-analysis; for feature detection see metabolomics/xcms-preprocessing; for pathway enrichment that ignores the pool-vs-flux caveat see metabolomics/pathway-mapping.

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Designs QC, corrects signal drift, removes batch effects, filters features, normalizes samples, and imputes missing values for untargeted LC-MS/GC-MS metabolomics, framing each step as a measurement model that can create or erase biological signal. Use when processing a peak/feature table before statistical analysis, choosing a drift-correction or sample-normalization method, deciding QC RSD vs D-ratio filtering, or handling left-censored missing values. The feature table is produced by metabolomics/xcms-preprocessing or metabolomics/msdial-preprocessing; transformation/scaling for modeling defers to metabolomics/statistical-analysis; cross-study design issues link to experimental-design/batch-design.

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Revisa cambios de performance de queries ClickHouse y Postgres (vambe-datascience, CRM, réplicas) contra los errores y aprendizajes de la ronda

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Search academic paper repositories (arXiv, Semantic Scholar) for scholarly articles in physics, mathematics, computer science, quantitative biology, AI/ML, and related fields

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Comprehensive toolkit for writing high-quality computer science research papers (conference, journal, thesis). Provides narrative construction guidance, sentence-level clarity principles (Gopen & Swan), academic phrasebank, CS-specific conventions, and section-by-section quality checklists. Use when assisting with academic paper writing, revision, or structure planning across all stages from drafting to submission.

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Academic paper search across 14+ scholarly platforms including arXiv, PubMed, Google Scholar, Web of Science, Semantic Scholar, Sci-Hub, and more. Use for literature review, research discovery, and citation management.

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The science of learning through controlled experimentation. A/B testing isn't about picking winners—it's about building a culture of validated learning and reducing the cost of being wrong. This skill covers experiment design, statistical rigor, feature flagging, analysis, and building experimentation into product development. The best experimenters know that every test, positive or negative, teaches something valuable. Use when "a/b test, experiment, hypothesis, statistical significance, sample size, feature flag, variant, control, treatment, p-value, conversion rate, test winner, split test, experimentation, testing, statistics, feature-flags, hypothesis, growth, optimization, learning, validation" mentioned.

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Use a live Jupyter kernel for stateful, iterative Python execution via hamelnb. Load this skill when the task involves exploration, iteration, or inspecting intermediate results — data science, ML experimentation, API exploration, or building up complex code step-by-step. Uses terminal to run CLI commands against a live Jupyter kernel. No new tools required.

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Guardian Angel gives AI agents a moral conscience rooted in Thomistic virtue ethics. Rather than relying solely on rule lists, it cultivates stable virtuous dispositions— prudence, justice, fortitude, temperance—that guide every interaction. The foundation is caritas: willing the good of the person you serve. From this flow the cardinal virtues as practical habits of right action and sound judgment. v3.0 introduced virtue-based disposition as the primary evaluation layer, providing deeper coherence than checklists alone. The agent's character becomes the safeguard. v3.1 adds: Plugin enforcement layer with before_tool_call hooks, approval workflows for ambiguous cases, and protections for sensitive infrastructure actions.

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Maxim social-hook video — engineered for lead gen and top-of-funnel acquisition via 2-Second Hook Science + Zeigarnik + Variable Reward. Platform-optimized short-form that turns scrollers into followers, subscribers, and leads.

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Maxim Design System Intelligence — token architecture (primitive→semantic→component), component library governance, CSS variable systems, Tailwind integration, design-to-code handoff, Storybook, Figma token export. Activate for design system creation, token audits, component specs, dark mode systems, brand-to-token sync. Powered by Maxim behavioral science + Atomic Design + TOGAF governance.

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Maxim UI Styling Intelligence — shadcn/ui components, Tailwind CSS, CSS architecture, responsive design, dark mode, accessibility-compliant styling (WCAG 2.1 AA), animation and motion design, theming systems. Activate for component building, layout implementation, theme customization, dark mode, CSS architecture decisions, UI polish. Powered by Maxim behavioral science + Fitts' Law + Color Psychology.

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Maxim Presentation Intelligence — pitch decks, investor presentations, executive briefings, product demos, conference talks, narrative-driven visual storytelling, data visualization in slides. Applies Minto Pyramid, Duarte Sparkline, McKinsey Slide Logic, and Dual Coding Theory to every deck. Powered by Maxim behavioral science layer.

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Maxim Brand Intelligence — brand identity, voice architecture, visual identity systems, messaging frameworks, brand consistency enforcement. Activate for brand strategy, brand audits, brand guidelines, tone of voice, asset compliance, color palette, typography specs. Powered by Maxim behavioral science layer.

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Gateway to 400+ bioinformatics skills from bioSkills and ClawBio. Covers genomics, transcriptomics, single-cell, variant calling, pharmacogenomics, metagenomics, structural biology, and more. Fetches domain-specific reference material on demand.

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Iterative Python via live Jupyter kernel (hamelnb).

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。