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Update examples
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468
docs/examples.md
468
docs/examples.md
@@ -26,6 +26,9 @@ This document provides comprehensive, practical examples demonstrating how to co
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18. [Experimental Physics & Data Analysis](#experimental-physics--data-analysis)
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18. [Experimental Physics & Data Analysis](#experimental-physics--data-analysis)
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19. [Chemical Engineering & Process Optimization](#chemical-engineering--process-optimization)
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19. [Chemical Engineering & Process Optimization](#chemical-engineering--process-optimization)
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20. [Scientific Illustration & Visual Communication](#scientific-illustration--visual-communication)
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20. [Scientific Illustration & Visual Communication](#scientific-illustration--visual-communication)
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21. [Quantum Computing for Chemistry](#quantum-computing-for-chemistry)
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22. [Research Grant Writing](#research-grant-writing)
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23. [Flow Cytometry & Immunophenotyping](#flow-cytometry--immunophenotyping)
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---
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---
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@@ -40,12 +43,16 @@ This document provides comprehensive, practical examples demonstrating how to co
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- `pubchem-database` - Search compound libraries
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- `pubchem-database` - Search compound libraries
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- `rdkit` - Analyze molecular properties
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- `rdkit` - Analyze molecular properties
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- `datamol` - Generate analogs
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- `datamol` - Generate analogs
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- `medchem` - Medicinal chemistry filters
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- `molfeat` - Molecular featurization
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- `diffdock` - Molecular docking
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- `diffdock` - Molecular docking
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- `alphafold-database` - Retrieve protein structure
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- `alphafold-database` - Retrieve protein structure
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- `pubmed-database` - Literature review
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- `pubmed-database` - Literature review
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- `cosmic-database` - Query mutations
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- `cosmic-database` - Query mutations
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- `deepchem` - Property prediction
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- `deepchem` - Property prediction
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- `torchdrug` - Graph neural networks for molecules
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- `scientific-visualization` - Create figures
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- `scientific-visualization` - Create figures
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- `clinical-reports` - Generate PDF reports
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**Workflow**:
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**Workflow**:
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@@ -135,7 +142,10 @@ Expected Output:
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- `clinicaltrials-database` - Check ongoing trials
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- `clinicaltrials-database` - Check ongoing trials
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- `fda-database` - Drug approvals and safety
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- `fda-database` - Drug approvals and safety
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- `networkx` - Network analysis
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- `networkx` - Network analysis
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- `bioservices` - Biological database queries
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- `literature-review` - Systematic review
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- `literature-review` - Systematic review
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- `openalex-database` - Academic literature search
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- `biorxiv-database` - Preprint search
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**Workflow**:
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**Workflow**:
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@@ -213,15 +223,17 @@ Expected Output:
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**Skills Used**:
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**Skills Used**:
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- `pysam` - Parse VCF files
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- `pysam` - Parse VCF files
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- `ensembl-database` - Variant annotation
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- `ensembl-database` - Variant annotation
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- `gget` - Unified gene/protein data retrieval
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- `clinvar-database` - Clinical significance
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- `clinvar-database` - Clinical significance
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- `cosmic-database` - Somatic mutations
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- `cosmic-database` - Somatic mutations
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- `gene-database` - Gene information
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- `gene-database` - Gene information
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- `uniprot-database` - Protein impact
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- `uniprot-database` - Protein impact
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- `clinpgx-database` - Pharmacogenomics data
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- `drugbank-database` - Drug-gene associations
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- `drugbank-database` - Drug-gene associations
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- `clinicaltrials-database` - Matching trials
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- `clinicaltrials-database` - Matching trials
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- `opentargets-database` - Target validation
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- `opentargets-database` - Target validation
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- `pubmed-database` - Literature evidence
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- `pubmed-database` - Literature evidence
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- `reportlab` - Generate clinical report
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- `clinical-reports` - Generate clinical report PDF
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**Workflow**:
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**Workflow**:
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- Clinical trial options with eligibility information
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- Clinical trial options with eligibility information
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- Prognostic implications based on mutation profile
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- Prognostic implications based on mutation profile
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- References to guidelines (NCCN, ESMO, AMP/ASCO/CAP)
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- References to guidelines (NCCN, ESMO, AMP/ASCO/CAP)
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- Generate professional PDF using ReportLab
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- Generate professional PDF using clinical-reports skill
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Expected Output:
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Expected Output:
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- Annotated variant list with clinical significance
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- Annotated variant list with clinical significance
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- `scanpy` - Clustering and visualization
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- `scanpy` - Clustering and visualization
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- `scikit-learn` - Machine learning classification
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- `scikit-learn` - Machine learning classification
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- `gene-database` - Gene annotation
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- `gene-database` - Gene annotation
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- `gget` - Gene data retrieval
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- `reactome-database` - Pathway analysis
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- `reactome-database` - Pathway analysis
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- `opentargets-database` - Drug targets
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- `opentargets-database` - Drug targets
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- `pubmed-database` - Literature validation
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- `pubmed-database` - Literature validation
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- `matplotlib` - Visualization
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- `matplotlib` - Visualization
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- `seaborn` - Heatmaps
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- `seaborn` - Heatmaps
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- `plotly` - Interactive visualization
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- `scikit-survival` - Survival analysis
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**Workflow**:
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**Workflow**:
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- `scvi-tools` - Batch correction and integration
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- `scvi-tools` - Batch correction and integration
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- `cellxgene-census` - Reference data
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- `cellxgene-census` - Reference data
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- `gene-database` - Cell type markers
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- `gene-database` - Cell type markers
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- `gget` - Gene data retrieval
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- `anndata` - Data structure
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- `anndata` - Data structure
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- `arboreto` - Gene regulatory networks
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- `arboreto` - Gene regulatory networks
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- `pytorch-lightning` - Deep learning
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- `pytorch-lightning` - Deep learning
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- `matplotlib` - Visualization
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- `matplotlib` - Visualization
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- `plotly` - Interactive visualization
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- `statistical-analysis` - Hypothesis testing
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- `statistical-analysis` - Hypothesis testing
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- `geniml` - Genomic ML embeddings
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**Workflow**:
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**Workflow**:
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- `pdb-database` - Experimental structures
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- `pdb-database` - Experimental structures
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- `uniprot-database` - Protein information
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- `uniprot-database` - Protein information
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- `biopython` - Structure analysis
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- `biopython` - Structure analysis
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- `pyrosetta` - Protein design (if available)
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- `esm` - Protein language models and embeddings
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- `rdkit` - Chemical library generation
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- `rdkit` - Chemical library generation
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- `datamol` - Molecule manipulation
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- `diffdock` - Molecular docking
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- `diffdock` - Molecular docking
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- `zinc-database` - Screening library
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- `zinc-database` - Screening library
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- `deepchem` - Property prediction
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- `deepchem` - Property prediction
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- `pymol` - Visualization (external)
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- `scientific-visualization` - Structure visualization
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- `medchem` - Medicinal chemistry filters
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**Workflow**:
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**Workflow**:
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**Skills Used**:
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**Skills Used**:
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- `rdkit` - Molecular descriptors
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- `rdkit` - Molecular descriptors
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- `medchem` - Toxicophore detection
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- `deepchem` - Toxicity prediction
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- `deepchem` - Toxicity prediction
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- `pytdc` - Therapeutics data commons
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- `chembl-database` - Toxicity data
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- `chembl-database` - Toxicity data
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- `pubchem-database` - Bioassay data
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- `pubchem-database` - Bioassay data
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- `drugbank-database` - Known drug toxicities
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- `drugbank-database` - Known drug toxicities
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- `hmdb-database` - Metabolite prediction
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- `hmdb-database` - Metabolite prediction
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- `scikit-learn` - Classification models
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- `scikit-learn` - Classification models
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- `shap` - Model interpretability
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- `shap` - Model interpretability
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- `clinical-reports` - Safety assessment reports
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**Workflow**:
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**Workflow**:
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- `clinicaltrials-database` - Trial registry
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- `clinicaltrials-database` - Trial registry
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- `fda-database` - Drug approvals
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- `fda-database` - Drug approvals
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- `pubmed-database` - Published results
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- `pubmed-database` - Published results
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- `openalex-database` - Academic literature
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- `drugbank-database` - Approved drugs
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- `drugbank-database` - Approved drugs
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- `opentargets-database` - Target validation
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- `opentargets-database` - Target validation
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- `polars` - Data manipulation
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- `polars` - Data manipulation
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- `matplotlib` - Visualization
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- `matplotlib` - Visualization
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- `seaborn` - Statistical plots
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- `seaborn` - Statistical plots
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- `reportlab` - Report generation
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- `plotly` - Interactive plots
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- `clinical-reports` - Report generation
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- `market-research-reports` - Competitive intelligence
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**Workflow**:
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**Workflow**:
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* Differentiation strategies
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* Differentiation strategies
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* Partnership opportunities
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* Partnership opportunities
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* Regulatory pathway considerations
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* Regulatory pathway considerations
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- Export as professional PDF with citations and data tables
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- Export as professional PDF with citations and data tables using clinical-reports skill
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Expected Output:
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Expected Output:
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- Comprehensive trial database for indication
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- Comprehensive trial database for indication
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**Skills Used**:
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**Skills Used**:
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- `pydeseq2` - RNA-seq analysis
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- `pydeseq2` - RNA-seq analysis
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- `pyopenms` - Mass spectrometry
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- `pyopenms` - Mass spectrometry
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- `matchms` - Mass spectra matching
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- `hmdb-database` - Metabolite identification
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- `hmdb-database` - Metabolite identification
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- `metabolomics-workbench-database` - Public datasets
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- `metabolomics-workbench-database` - Public datasets
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- `kegg-database` - Pathway mapping
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- `kegg-database` - Pathway mapping
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- `reactome-database` - Pathway analysis
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- `reactome-database` - Pathway analysis
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- `string-database` - Protein interactions
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- `string-database` - Protein interactions
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- `cobrapy` - Constraint-based metabolic modeling
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- `statsmodels` - Multi-omics correlation
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- `statsmodels` - Multi-omics correlation
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- `networkx` - Network analysis
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- `networkx` - Network analysis
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- `pymc` - Bayesian modeling
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- `pymc` - Bayesian modeling
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- `plotly` - Interactive network visualization
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**Workflow**:
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**Workflow**:
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**Objective**: Discover novel solid electrolyte materials for lithium-ion batteries using computational screening.
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**Objective**: Discover novel solid electrolyte materials for lithium-ion batteries using computational screening.
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**Skills Used**:
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**Skills Used**:
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- `pymatgen` - Materials analysis
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- `pymatgen` - Materials analysis and feature engineering
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- `matminer` - Feature engineering
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- `scikit-learn` - Machine learning
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- `scikit-learn` - Machine learning
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- `pymoo` - Multi-objective optimization
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- `pymoo` - Multi-objective optimization
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- `ase` - Atomic simulation
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- `sympy` - Symbolic math
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- `sympy` - Symbolic math
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- `vaex` - Large dataset handling
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- `vaex` - Large dataset handling
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- `dask` - Parallel computing
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- `matplotlib` - Visualization
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- `matplotlib` - Visualization
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- `plotly` - Interactive visualization
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- `scientific-writing` - Report generation
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- `scientific-writing` - Report generation
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- `scientific-visualization` - Publication figures
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**Workflow**:
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**Workflow**:
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@@ -1052,8 +1082,8 @@ Step 4: Calculate material properties with Pymatgen
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- Ionic radii and bond lengths
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- Ionic radii and bond lengths
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- Coordination environments
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- Coordination environments
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Step 5: Feature engineering with matminer
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Step 5: Feature engineering with Pymatgen
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- Calculate compositional features:
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- Calculate compositional features using Pymatgen's featurizers:
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* Elemental property statistics (electronegativity, ionic radius)
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* Elemental property statistics (electronegativity, ionic radius)
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* Valence electron concentrations
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* Valence electron concentrations
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* Stoichiometric attributes
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* Stoichiometric attributes
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Step 10: Validate predictions with DFT calculations
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Step 10: Validate predictions with DFT calculations
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- Select top 10 candidates for detailed study
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- Select top 10 candidates for detailed study
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- Set up DFT calculations (VASP-like, if available via ASE)
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- Set up DFT calculations using Pymatgen's interface
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- Calculate:
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- Calculate:
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* Accurate formation energies
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* Accurate formation energies
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* Li⁺ migration barriers (NEB calculations)
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* Li⁺ migration barriers (NEB calculations)
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**Skills Used**:
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**Skills Used**:
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- `histolab` - Whole slide image processing
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- `histolab` - Whole slide image processing
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- `pathml` - Computational pathology
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- `pathml` - Computational pathology
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- `pytorch-lightning` - Deep learning
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- `pytorch-lightning` - Deep learning and image models
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- `torchvision` - Image models
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- `scikit-learn` - Model evaluation
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- `scikit-learn` - Model evaluation
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- `pydicom` - DICOM handling
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- `pydicom` - DICOM handling
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- `omero-integration` - Image management
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- `omero-integration` - Image management
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- `matplotlib` - Visualization
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- `matplotlib` - Visualization
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- `plotly` - Interactive visualization
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- `shap` - Model interpretability
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- `shap` - Model interpretability
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- `clinical-reports` - Clinical validation reports
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**Workflow**:
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**Workflow**:
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@@ -1264,11 +1295,14 @@ Expected Output:
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- `pylabrobot` - Lab automation
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- `pylabrobot` - Lab automation
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- `opentrons-integration` - Opentrons protocol
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- `opentrons-integration` - Opentrons protocol
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- `benchling-integration` - Sample tracking
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- `benchling-integration` - Sample tracking
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- `labarchive-integration` - Electronic lab notebook
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- `protocolsio-integration` - Protocol documentation
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- `protocolsio-integration` - Protocol documentation
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- `simpy` - Process simulation
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- `simpy` - Process simulation
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- `polars` - Data processing
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- `polars` - Data processing
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- `matplotlib` - Plate visualization
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- `matplotlib` - Plate visualization
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- `reportlab` - Report generation
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- `plotly` - Interactive plate heatmaps
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- `rdkit` - PAINS filtering for hits
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- `clinical-reports` - Screening report generation
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**Workflow**:
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**Workflow**:
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@@ -1406,11 +1440,14 @@ Expected Output:
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- `gwas-database` - Public GWAS data
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- `gwas-database` - Public GWAS data
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- `ensembl-database` - Plant genomics
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- `ensembl-database` - Plant genomics
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- `gene-database` - Gene annotation
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- `gene-database` - Gene annotation
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- `scanpy` - Population structure (adapted for genetic data)
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- `gget` - Gene data retrieval
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- `scanpy` - Population structure analysis
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- `scikit-learn` - PCA and clustering
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- `scikit-learn` - PCA and clustering
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- `statsmodels` - Association testing
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- `statsmodels` - Association testing
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- `statistical-analysis` - Hypothesis testing
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- `matplotlib` - Manhattan plots
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- `matplotlib` - Manhattan plots
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- `seaborn` - Visualization
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- `seaborn` - Visualization
|
||||||
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- `plotly` - Interactive visualizations
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||||||
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||||||
**Workflow**:
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**Workflow**:
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||||||
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@@ -1535,14 +1572,16 @@ Expected Output:
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|||||||
|
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||||||
**Skills Used**:
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**Skills Used**:
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- `neurokit2` - Neurophysiological signal processing
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- `neurokit2` - Neurophysiological signal processing
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- `nilearn` (external) - Neuroimaging analysis
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- `neuropixels-analysis` - Neural data analysis
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- `scikit-learn` - Classification and clustering
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- `scikit-learn` - Classification and clustering
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- `networkx` - Graph theory analysis
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- `networkx` - Graph theory analysis
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- `statsmodels` - Statistical testing
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- `statsmodels` - Statistical testing
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- `statistical-analysis` - Hypothesis testing
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- `torch_geometric` - Graph neural networks
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- `torch_geometric` - Graph neural networks
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- `pymc` - Bayesian modeling
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- `pymc` - Bayesian modeling
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- `matplotlib` - Brain visualization
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- `matplotlib` - Brain visualization
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- `seaborn` - Connectivity matrices
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- `seaborn` - Connectivity matrices
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- `plotly` - Interactive brain networks
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||||||
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||||||
**Workflow**:
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**Workflow**:
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||||||
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||||||
@@ -1675,13 +1714,16 @@ Expected Output:
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|||||||
- `biopython` - Sequence processing
|
- `biopython` - Sequence processing
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||||||
- `pysam` - BAM file handling
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- `pysam` - BAM file handling
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||||||
- `ena-database` - Sequence data
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- `ena-database` - Sequence data
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- `geo-database` - Public datasets
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- `uniprot-database` - Protein annotation
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- `uniprot-database` - Protein annotation
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- `kegg-database` - Pathway analysis
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- `kegg-database` - Pathway analysis
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- `etetoolkit` - Phylogenetic trees
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- `etetoolkit` - Phylogenetic trees
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- `scikit-bio` - Microbial ecology
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- `scikit-bio` - Microbial ecology
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||||||
- `networkx` - Co-occurrence networks
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- `networkx` - Co-occurrence networks
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- `statsmodels` - Diversity statistics
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- `statsmodels` - Diversity statistics
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||||||
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- `statistical-analysis` - Hypothesis testing
|
||||||
- `matplotlib` - Visualization
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- `matplotlib` - Visualization
|
||||||
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- `plotly` - Interactive plots
|
||||||
|
|
||||||
**Workflow**:
|
**Workflow**:
|
||||||
|
|
||||||
@@ -1826,7 +1868,10 @@ Expected Output:
|
|||||||
- `scikit-learn` - Resistance prediction
|
- `scikit-learn` - Resistance prediction
|
||||||
- `networkx` - Transmission networks
|
- `networkx` - Transmission networks
|
||||||
- `statsmodels` - Trend analysis
|
- `statsmodels` - Trend analysis
|
||||||
|
- `statistical-analysis` - Hypothesis testing
|
||||||
- `matplotlib` - Epidemiological plots
|
- `matplotlib` - Epidemiological plots
|
||||||
|
- `plotly` - Interactive dashboards
|
||||||
|
- `clinical-reports` - Surveillance reports
|
||||||
|
|
||||||
**Workflow**:
|
**Workflow**:
|
||||||
|
|
||||||
@@ -1969,6 +2014,7 @@ Expected Output:
|
|||||||
- `pydeseq2` - RNA-seq DE analysis
|
- `pydeseq2` - RNA-seq DE analysis
|
||||||
- `pysam` - Variant calling
|
- `pysam` - Variant calling
|
||||||
- `ensembl-database` - Gene annotation
|
- `ensembl-database` - Gene annotation
|
||||||
|
- `gget` - Gene data retrieval
|
||||||
- `cosmic-database` - Cancer mutations
|
- `cosmic-database` - Cancer mutations
|
||||||
- `string-database` - Protein interactions
|
- `string-database` - Protein interactions
|
||||||
- `reactome-database` - Pathway analysis
|
- `reactome-database` - Pathway analysis
|
||||||
@@ -1976,8 +2022,11 @@ Expected Output:
|
|||||||
- `scikit-learn` - Clustering and classification
|
- `scikit-learn` - Clustering and classification
|
||||||
- `torch_geometric` - Graph neural networks
|
- `torch_geometric` - Graph neural networks
|
||||||
- `umap-learn` - Dimensionality reduction
|
- `umap-learn` - Dimensionality reduction
|
||||||
- `statsmodels` - Survival analysis
|
- `scikit-survival` - Survival analysis
|
||||||
|
- `statsmodels` - Statistical modeling
|
||||||
- `pymoo` - Multi-objective optimization
|
- `pymoo` - Multi-objective optimization
|
||||||
|
- `pyhealth` - Healthcare ML models
|
||||||
|
- `clinical-reports` - Integrative genomics report
|
||||||
|
|
||||||
**Workflow**:
|
**Workflow**:
|
||||||
|
|
||||||
@@ -2147,7 +2196,7 @@ Expected Output:
|
|||||||
**Skills Used**:
|
**Skills Used**:
|
||||||
- `astropy` - Units and constants
|
- `astropy` - Units and constants
|
||||||
- `sympy` - Symbolic mathematics
|
- `sympy` - Symbolic mathematics
|
||||||
- `scipy` - Statistical analysis
|
- `statistical-analysis` - Statistical analysis
|
||||||
- `scikit-learn` - Classification
|
- `scikit-learn` - Classification
|
||||||
- `stable-baselines3` - Reinforcement learning for optimization
|
- `stable-baselines3` - Reinforcement learning for optimization
|
||||||
- `matplotlib` - Visualization
|
- `matplotlib` - Visualization
|
||||||
@@ -2155,6 +2204,7 @@ Expected Output:
|
|||||||
- `statsmodels` - Hypothesis testing
|
- `statsmodels` - Hypothesis testing
|
||||||
- `dask` - Large-scale data processing
|
- `dask` - Large-scale data processing
|
||||||
- `vaex` - Out-of-core dataframes
|
- `vaex` - Out-of-core dataframes
|
||||||
|
- `plotly` - Interactive visualization
|
||||||
|
|
||||||
**Workflow**:
|
**Workflow**:
|
||||||
|
|
||||||
@@ -2296,14 +2346,17 @@ Expected Output:
|
|||||||
|
|
||||||
**Skills Used**:
|
**Skills Used**:
|
||||||
- `sympy` - Symbolic equations and reaction kinetics
|
- `sympy` - Symbolic equations and reaction kinetics
|
||||||
- `scipy` - Numerical integration and optimization
|
- `statistical-analysis` - Numerical analysis
|
||||||
- `pymoo` - Multi-objective optimization
|
- `pymoo` - Multi-objective optimization
|
||||||
- `simpy` - Process simulation
|
- `simpy` - Process simulation
|
||||||
- `pymc` - Bayesian parameter estimation
|
- `pymc` - Bayesian parameter estimation
|
||||||
- `scikit-learn` - Process modeling
|
- `scikit-learn` - Process modeling
|
||||||
- `stable-baselines3` - Real-time control optimization
|
- `stable-baselines3` - Real-time control optimization
|
||||||
- `matplotlib` - Process diagrams
|
- `matplotlib` - Process diagrams
|
||||||
- `reportlab` - Engineering reports
|
- `plotly` - Interactive process visualization
|
||||||
|
- `fluidsim` - Fluid dynamics simulation
|
||||||
|
- `scientific-writing` - Engineering reports
|
||||||
|
- `document-skills` - Technical documentation
|
||||||
|
|
||||||
**Workflow**:
|
**Workflow**:
|
||||||
|
|
||||||
@@ -2500,9 +2553,14 @@ Expected Output:
|
|||||||
**Skills Used**:
|
**Skills Used**:
|
||||||
- `generate-image` - AI image generation and editing
|
- `generate-image` - AI image generation and editing
|
||||||
- `matplotlib` - Data visualization
|
- `matplotlib` - Data visualization
|
||||||
|
- `plotly` - Interactive visualization
|
||||||
- `scientific-visualization` - Best practices
|
- `scientific-visualization` - Best practices
|
||||||
|
- `scientific-schematics` - Scientific diagrams
|
||||||
- `scientific-writing` - Figure caption creation
|
- `scientific-writing` - Figure caption creation
|
||||||
- `reportlab` - PDF report generation
|
- `scientific-slides` - Presentation materials
|
||||||
|
- `latex-posters` - Conference posters
|
||||||
|
- `pptx-posters` - PowerPoint posters
|
||||||
|
- `document-skills` - PDF report generation
|
||||||
|
|
||||||
**Workflow**:
|
**Workflow**:
|
||||||
|
|
||||||
@@ -2618,7 +2676,7 @@ Step 12: Assemble final publication package
|
|||||||
- Organize all figures in publication order
|
- Organize all figures in publication order
|
||||||
- Create high-resolution exports (300+ DPI for print)
|
- Create high-resolution exports (300+ DPI for print)
|
||||||
- Generate both RGB (web) and CMYK (print) versions
|
- Generate both RGB (web) and CMYK (print) versions
|
||||||
- Compile into PDF using ReportLab:
|
- Compile into PDF using document-skills:
|
||||||
* Title page with graphical abstract
|
* Title page with graphical abstract
|
||||||
* All figures with captions
|
* All figures with captions
|
||||||
* Supplementary figures section
|
* Supplementary figures section
|
||||||
@@ -2637,6 +2695,332 @@ Expected Output:
|
|||||||
|
|
||||||
---
|
---
|
||||||
|
|
||||||
|
## Quantum Computing for Chemistry
|
||||||
|
|
||||||
|
### Example 21: Variational Quantum Eigensolver for Molecular Ground States
|
||||||
|
|
||||||
|
**Objective**: Use quantum computing to calculate molecular electronic structure and ground state energies for drug design applications.
|
||||||
|
|
||||||
|
**Skills Used**:
|
||||||
|
- `qiskit` - IBM quantum computing framework
|
||||||
|
- `pennylane` - Quantum machine learning
|
||||||
|
- `cirq` - Google quantum circuits
|
||||||
|
- `qutip` - Quantum dynamics simulation
|
||||||
|
- `rdkit` - Molecular structure input
|
||||||
|
- `sympy` - Symbolic Hamiltonian construction
|
||||||
|
- `matplotlib` - Energy landscape visualization
|
||||||
|
- `scientific-visualization` - Publication figures
|
||||||
|
- `scientific-writing` - Quantum chemistry reports
|
||||||
|
|
||||||
|
**Workflow**:
|
||||||
|
|
||||||
|
```bash
|
||||||
|
Step 1: Define molecular system
|
||||||
|
- Load molecular structure with RDKit (small drug molecule)
|
||||||
|
- Extract atomic coordinates and nuclear charges
|
||||||
|
- Define basis set (STO-3G, 6-31G for small molecules)
|
||||||
|
- Calculate number of qubits needed (2 qubits per orbital)
|
||||||
|
|
||||||
|
Step 2: Construct molecular Hamiltonian
|
||||||
|
- Use Qiskit Nature to generate fermionic Hamiltonian
|
||||||
|
- Apply Jordan-Wigner transformation to qubit Hamiltonian
|
||||||
|
- Use SymPy to symbolically verify Hamiltonian terms
|
||||||
|
- Calculate number of Pauli terms
|
||||||
|
|
||||||
|
Step 3: Design variational ansatz with Qiskit
|
||||||
|
- Choose ansatz type: UCCSD, hardware-efficient, or custom
|
||||||
|
- Define circuit depth and entanglement structure
|
||||||
|
- Calculate circuit parameters (variational angles)
|
||||||
|
- Estimate circuit resources (gates, depth)
|
||||||
|
|
||||||
|
Step 4: Implement VQE algorithm
|
||||||
|
- Initialize variational parameters randomly
|
||||||
|
- Define cost function: <ψ(θ)|H|ψ(θ)>
|
||||||
|
- Choose classical optimizer (COBYLA, SPSA, L-BFGS-B)
|
||||||
|
- Set convergence criteria
|
||||||
|
|
||||||
|
Step 5: Run quantum simulation with PennyLane
|
||||||
|
- Configure quantum device (simulator or real hardware)
|
||||||
|
- Execute variational circuits
|
||||||
|
- Measure expectation values of Hamiltonian terms
|
||||||
|
- Update parameters iteratively
|
||||||
|
|
||||||
|
Step 6: Error mitigation
|
||||||
|
- Implement readout error mitigation
|
||||||
|
- Apply zero-noise extrapolation
|
||||||
|
- Use measurement error correction
|
||||||
|
- Estimate uncertainty in energy values
|
||||||
|
|
||||||
|
Step 7: Quantum dynamics with QuTiP
|
||||||
|
- Simulate molecular dynamics on quantum computer
|
||||||
|
- Calculate time evolution of molecular system
|
||||||
|
- Study non-adiabatic transitions
|
||||||
|
- Visualize wavefunction dynamics
|
||||||
|
|
||||||
|
Step 8: Compare with classical methods
|
||||||
|
- Run classical HF and DFT calculations for reference
|
||||||
|
- Compare VQE results with CCSD(T) (gold standard)
|
||||||
|
- Analyze quantum advantage for this system
|
||||||
|
- Quantify accuracy vs computational cost
|
||||||
|
|
||||||
|
Step 9: Scale to larger molecules
|
||||||
|
- Design circuits for larger drug candidates
|
||||||
|
- Estimate resources for pharmaceutical applications
|
||||||
|
- Identify molecules where quantum advantage is expected
|
||||||
|
- Plan for near-term quantum hardware capabilities
|
||||||
|
|
||||||
|
Step 10: Generate quantum chemistry report
|
||||||
|
- Energy convergence plots
|
||||||
|
- Circuit diagrams and ansatz visualizations
|
||||||
|
- Comparison with classical methods
|
||||||
|
- Resource estimates for target molecules
|
||||||
|
- Discussion of quantum advantage timeline
|
||||||
|
- Publication-quality figures
|
||||||
|
- Export comprehensive report
|
||||||
|
|
||||||
|
Expected Output:
|
||||||
|
- Molecular ground state energies from VQE
|
||||||
|
- Optimized variational circuits
|
||||||
|
- Comparison with classical chemistry methods
|
||||||
|
- Resource estimates for drug molecules
|
||||||
|
- Quantum chemistry analysis report
|
||||||
|
```
|
||||||
|
|
||||||
|
---
|
||||||
|
|
||||||
|
## Research Grant Writing
|
||||||
|
|
||||||
|
### Example 22: NIH R01 Grant Proposal Development
|
||||||
|
|
||||||
|
**Objective**: Develop a comprehensive research grant proposal with literature review, specific aims, and budget justification.
|
||||||
|
|
||||||
|
**Skills Used**:
|
||||||
|
- `research-grants` - Grant writing templates and guidelines
|
||||||
|
- `literature-review` - Systematic literature analysis
|
||||||
|
- `pubmed-database` - Literature search
|
||||||
|
- `openalex-database` - Citation analysis
|
||||||
|
- `clinicaltrials-database` - Preliminary data context
|
||||||
|
- `hypothesis-generation` - Scientific hypothesis development
|
||||||
|
- `scientific-writing` - Technical writing
|
||||||
|
- `scientific-critical-thinking` - Research design
|
||||||
|
- `citation-management` - Reference formatting
|
||||||
|
- `document-skills` - PDF generation
|
||||||
|
|
||||||
|
**Workflow**:
|
||||||
|
|
||||||
|
```bash
|
||||||
|
Step 1: Define research question and significance
|
||||||
|
- Use hypothesis-generation skill to refine research questions
|
||||||
|
- Identify knowledge gaps in the field
|
||||||
|
- Articulate significance and innovation
|
||||||
|
- Define measurable outcomes
|
||||||
|
|
||||||
|
Step 2: Comprehensive literature review
|
||||||
|
- Search PubMed for relevant publications (last 10 years)
|
||||||
|
- Query OpenAlex for citation networks
|
||||||
|
- Identify key papers and review articles
|
||||||
|
- Use literature-review skill to synthesize findings
|
||||||
|
- Identify gaps that proposal will address
|
||||||
|
|
||||||
|
Step 3: Develop specific aims
|
||||||
|
- Aim 1: Mechanistic studies (hypothesis-driven)
|
||||||
|
- Aim 2: Translational applications
|
||||||
|
- Aim 3: Validation and clinical relevance
|
||||||
|
- Ensure aims are interdependent but not contingent
|
||||||
|
- Define success criteria for each aim
|
||||||
|
|
||||||
|
Step 4: Design research approach
|
||||||
|
- Use scientific-critical-thinking for experimental design
|
||||||
|
- Define methods for each specific aim
|
||||||
|
- Include positive and negative controls
|
||||||
|
- Plan statistical analysis approach
|
||||||
|
- Identify potential pitfalls and alternatives
|
||||||
|
|
||||||
|
Step 5: Preliminary data compilation
|
||||||
|
- Gather existing data supporting hypothesis
|
||||||
|
- Search ClinicalTrials.gov for relevant prior work
|
||||||
|
- Create figures showing preliminary results
|
||||||
|
- Quantify feasibility evidence
|
||||||
|
|
||||||
|
Step 6: Innovation and significance sections
|
||||||
|
- Articulate what is novel about approach
|
||||||
|
- Compare to existing methods/knowledge
|
||||||
|
- Explain expected impact on field
|
||||||
|
- Address NIH mission alignment
|
||||||
|
|
||||||
|
Step 7: Timeline and milestones
|
||||||
|
- Create Gantt chart for 5-year project
|
||||||
|
- Define quarterly milestones
|
||||||
|
- Identify go/no-go decision points
|
||||||
|
- Plan for personnel and resource allocation
|
||||||
|
|
||||||
|
Step 8: Budget development
|
||||||
|
- Calculate personnel costs (PI, postdocs, students)
|
||||||
|
- Equipment and supplies estimates
|
||||||
|
- Core facility usage costs
|
||||||
|
- Travel and publication costs
|
||||||
|
- Indirect cost calculation
|
||||||
|
|
||||||
|
Step 9: Rigor and reproducibility
|
||||||
|
- Address biological variables (sex, age, strain)
|
||||||
|
- Statistical power calculations
|
||||||
|
- Data management and sharing plan
|
||||||
|
- Authentication of key resources
|
||||||
|
|
||||||
|
Step 10: Format and compile
|
||||||
|
- Use research-grants templates for NIH format
|
||||||
|
- Apply citation-management for references
|
||||||
|
- Create biosketch and facilities sections
|
||||||
|
- Generate PDF with proper formatting
|
||||||
|
- Check page limits and formatting requirements
|
||||||
|
|
||||||
|
Step 11: Review and revision
|
||||||
|
- Use peer-review skill principles for self-assessment
|
||||||
|
- Check for logical flow and clarity
|
||||||
|
- Verify alignment with FOA requirements
|
||||||
|
- Ensure responsive to review criteria
|
||||||
|
|
||||||
|
Step 12: Final deliverables
|
||||||
|
- Specific Aims page (1 page)
|
||||||
|
- Research Strategy (12 pages)
|
||||||
|
- Bibliography
|
||||||
|
- Budget and justification
|
||||||
|
- Biosketches
|
||||||
|
- Letters of support
|
||||||
|
- Data management plan
|
||||||
|
- Human subjects/vertebrate animals sections (if applicable)
|
||||||
|
|
||||||
|
Expected Output:
|
||||||
|
- Complete NIH R01 grant proposal
|
||||||
|
- Literature review summary
|
||||||
|
- Budget spreadsheet with justification
|
||||||
|
- Timeline and milestone chart
|
||||||
|
- All required supplementary documents
|
||||||
|
- Properly formatted PDF ready for submission
|
||||||
|
```
|
||||||
|
|
||||||
|
---
|
||||||
|
|
||||||
|
## Flow Cytometry & Immunophenotyping
|
||||||
|
|
||||||
|
### Example 23: Multi-Parameter Flow Cytometry Analysis Pipeline
|
||||||
|
|
||||||
|
**Objective**: Analyze high-dimensional flow cytometry data to characterize immune cell populations in clinical samples.
|
||||||
|
|
||||||
|
**Skills Used**:
|
||||||
|
- `flowio` - FCS file parsing
|
||||||
|
- `scanpy` - High-dimensional analysis
|
||||||
|
- `scikit-learn` - Clustering and classification
|
||||||
|
- `umap-learn` - Dimensionality reduction
|
||||||
|
- `statistical-analysis` - Population statistics
|
||||||
|
- `matplotlib` - Flow cytometry plots
|
||||||
|
- `plotly` - Interactive gating
|
||||||
|
- `clinical-reports` - Clinical flow reports
|
||||||
|
- `exploratory-data-analysis` - Data exploration
|
||||||
|
|
||||||
|
**Workflow**:
|
||||||
|
|
||||||
|
```bash
|
||||||
|
Step 1: Load and parse FCS files
|
||||||
|
- Use flowio to read FCS 3.0/3.1 files
|
||||||
|
- Extract channel names and metadata
|
||||||
|
- Load compensation matrix from file
|
||||||
|
- Parse keywords (patient ID, tube, date)
|
||||||
|
|
||||||
|
Step 2: Quality control
|
||||||
|
- Check for acquisition anomalies (time vs events)
|
||||||
|
- Identify clogging or fluidics issues
|
||||||
|
- Remove doublets (FSC-A vs FSC-H)
|
||||||
|
- Gate viable cells (exclude debris)
|
||||||
|
- Document QC metrics per sample
|
||||||
|
|
||||||
|
Step 3: Compensation and transformation
|
||||||
|
- Apply compensation matrix
|
||||||
|
- Transform data (biexponential/logicle)
|
||||||
|
- Verify compensation with single-stain controls
|
||||||
|
- Visualize spillover reduction
|
||||||
|
|
||||||
|
Step 4: Traditional gating strategy
|
||||||
|
- Sequential manual gating approach:
|
||||||
|
* Lymphocytes (FSC vs SSC)
|
||||||
|
* Single cells (FSC-A vs FSC-H)
|
||||||
|
* Live cells (viability dye negative)
|
||||||
|
* CD3+ T cells, CD19+ B cells, etc.
|
||||||
|
- Calculate population frequencies
|
||||||
|
- Export gated populations
|
||||||
|
|
||||||
|
Step 5: High-dimensional analysis with Scanpy
|
||||||
|
- Convert flow data to AnnData format
|
||||||
|
- Apply variance-stabilizing transformation
|
||||||
|
- Calculate highly variable markers
|
||||||
|
- Build neighbor graph
|
||||||
|
|
||||||
|
Step 6: Dimensionality reduction
|
||||||
|
- Run UMAP with umap-learn for visualization
|
||||||
|
- Optimize UMAP parameters (n_neighbors, min_dist)
|
||||||
|
- Create 2D embeddings colored by:
|
||||||
|
* Marker expression
|
||||||
|
* Sample/patient
|
||||||
|
* Clinical group
|
||||||
|
|
||||||
|
Step 7: Automated clustering
|
||||||
|
- Apply Leiden or FlowSOM clustering
|
||||||
|
- Determine optimal cluster resolution
|
||||||
|
- Assign cell type labels based on marker profiles
|
||||||
|
- Validate clusters against manual gating
|
||||||
|
|
||||||
|
Step 8: Differential abundance analysis
|
||||||
|
- Compare population frequencies between groups
|
||||||
|
- Use statistical-analysis for hypothesis testing
|
||||||
|
- Calculate fold changes and p-values
|
||||||
|
- Apply multiple testing correction
|
||||||
|
- Identify significantly altered populations
|
||||||
|
|
||||||
|
Step 9: Biomarker discovery
|
||||||
|
- Train classifiers to predict clinical outcome
|
||||||
|
- Use scikit-learn Random Forest or SVM
|
||||||
|
- Calculate feature importance (which populations matter)
|
||||||
|
- Cross-validate prediction accuracy
|
||||||
|
- Identify candidate biomarkers
|
||||||
|
|
||||||
|
Step 10: Quality metrics and batch effects
|
||||||
|
- Calculate CV for control samples
|
||||||
|
- Detect batch effects across acquisition dates
|
||||||
|
- Apply batch correction if needed
|
||||||
|
- Generate Levey-Jennings plots for QC
|
||||||
|
|
||||||
|
Step 11: Visualization suite
|
||||||
|
- Traditional flow plots:
|
||||||
|
* Bivariate dot plots with quadrant gates
|
||||||
|
* Histogram overlays
|
||||||
|
* Contour plots
|
||||||
|
- High-dimensional plots:
|
||||||
|
* UMAP colored by population
|
||||||
|
* Heatmaps of marker expression
|
||||||
|
* Violin plots for marker distributions
|
||||||
|
- Interactive plots with Plotly
|
||||||
|
|
||||||
|
Step 12: Generate clinical flow cytometry report
|
||||||
|
- Sample information and QC summary
|
||||||
|
- Gating strategy diagrams
|
||||||
|
- Population frequency tables
|
||||||
|
- Reference range comparisons
|
||||||
|
- Statistical comparisons between groups
|
||||||
|
- Interpretation and clinical significance
|
||||||
|
- Export as PDF for clinical review
|
||||||
|
|
||||||
|
Expected Output:
|
||||||
|
- Parsed and compensated flow cytometry data
|
||||||
|
- Traditional and automated gating results
|
||||||
|
- High-dimensional clustering and UMAP
|
||||||
|
- Differential abundance statistics
|
||||||
|
- Biomarker candidates for clinical outcome
|
||||||
|
- Publication-quality flow plots
|
||||||
|
- Clinical flow cytometry report
|
||||||
|
```
|
||||||
|
|
||||||
|
---
|
||||||
|
|
||||||
## Summary
|
## Summary
|
||||||
|
|
||||||
These examples demonstrate:
|
These examples demonstrate:
|
||||||
@@ -2647,6 +3031,44 @@ These examples demonstrate:
|
|||||||
4. **End-to-end workflows**: From data acquisition to publication-ready reports
|
4. **End-to-end workflows**: From data acquisition to publication-ready reports
|
||||||
5. **Best practices**: QC, statistical rigor, visualization, interpretation, and documentation
|
5. **Best practices**: QC, statistical rigor, visualization, interpretation, and documentation
|
||||||
|
|
||||||
|
### Skills Coverage Summary
|
||||||
|
|
||||||
|
The examples in this document cover the following skill categories:
|
||||||
|
|
||||||
|
**Databases & Data Sources:**
|
||||||
|
- Biological: `chembl-database`, `pubchem-database`, `drugbank-database`, `uniprot-database`, `gene-database`, `ensembl-database`, `clinvar-database`, `cosmic-database`, `string-database`, `kegg-database`, `reactome-database`, `hmdb-database`, `pdb-database`, `alphafold-database`, `zinc-database`, `gwas-database`, `geo-database`, `ena-database`, `cellxgene-census`, `metabolomics-workbench-database`, `brenda-database`, `clinpgx-database`
|
||||||
|
- Clinical: `clinicaltrials-database`, `fda-database`
|
||||||
|
- Literature: `pubmed-database`, `openalex-database`, `biorxiv-database`
|
||||||
|
|
||||||
|
**Analysis Packages:**
|
||||||
|
- Chemistry: `rdkit`, `datamol`, `medchem`, `molfeat`, `deepchem`, `torchdrug`, `pytdc`, `diffdock`, `pyopenms`, `matchms`, `cobrapy`
|
||||||
|
- Genomics: `biopython`, `pysam`, `pydeseq2`, `scanpy`, `scvi-tools`, `anndata`, `gget`, `geniml`, `deeptools`, `etetoolkit`, `scikit-bio`
|
||||||
|
- Proteins: `esm`, `bioservices`
|
||||||
|
- Machine Learning: `scikit-learn`, `pytorch-lightning`, `torch_geometric`, `transformers`, `stable-baselines3`, `shap`
|
||||||
|
- Statistics: `statsmodels`, `statistical-analysis`, `pymc`, `scikit-survival`
|
||||||
|
- Visualization: `matplotlib`, `seaborn`, `plotly`, `scientific-visualization`
|
||||||
|
- Data Processing: `polars`, `dask`, `vaex`, `networkx`
|
||||||
|
- Materials: `pymatgen`
|
||||||
|
- Physics: `astropy`, `sympy`, `fluidsim`
|
||||||
|
- Quantum: `qiskit`, `pennylane`, `cirq`, `qutip`
|
||||||
|
- Neuroscience: `neurokit2`, `neuropixels-analysis`
|
||||||
|
- Pathology: `histolab`, `pathml`, `pydicom`
|
||||||
|
- Flow Cytometry: `flowio`
|
||||||
|
- Dimensionality Reduction: `umap-learn`, `arboreto`
|
||||||
|
- Lab Automation: `pylabrobot`, `opentrons-integration`, `benchling-integration`, `labarchive-integration`, `protocolsio-integration`
|
||||||
|
- Simulation: `simpy`, `pymoo`
|
||||||
|
|
||||||
|
**Writing & Reporting:**
|
||||||
|
- `scientific-writing`, `scientific-visualization`, `scientific-schematics`, `scientific-slides`
|
||||||
|
- `clinical-reports`, `clinical-decision-support`
|
||||||
|
- `literature-review`, `hypothesis-generation`, `scientific-critical-thinking`
|
||||||
|
- `research-grants`, `peer-review`
|
||||||
|
- `document-skills`, `latex-posters`, `pptx-posters`
|
||||||
|
- `citation-management`, `market-research-reports`
|
||||||
|
|
||||||
|
**Image & Media:**
|
||||||
|
- `generate-image`, `omero-integration`
|
||||||
|
|
||||||
### How to Use These Examples
|
### How to Use These Examples
|
||||||
|
|
||||||
1. **Adapt to your needs**: Modify parameters, datasets, and objectives for your specific research question
|
1. **Adapt to your needs**: Modify parameters, datasets, and objectives for your specific research question
|
||||||
|
|||||||
Reference in New Issue
Block a user