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vaex-dataframes

Out-of-core DataFrame for billion-row data via lazy evaluation and memory-mapped files. Use when data exceeds RAM (10 GB–TB) for fast aggregation, filtering, virtual columns, and visualization without loading. Supports HDF5, Arrow, Parquet, CSV with cloud (S3, GCS, Azure). Built-in ML transformers (scaling, PCA, K-means). In-memory: polars; distributed: dask.

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Vaex DataFrames

Overview

Vaex is a high-performance Python library for lazy, out-of-core DataFrame operations on datasets too large to fit in RAM. It processes over a billion rows per second using memory-mapped files and lazy evaluation, enabling interactive exploration and analysis without loading data into memory.

When to Use

  • Processing tabular datasets larger than available RAM (10 GB to terabytes)
  • Fast statistical aggregations on massive datasets (mean, std, quantiles at billion-row scale)
  • Creating visualizations (heatmaps, histograms) of large datasets without sampling
  • Building ML preprocessing pipelines (scaling, encoding, PCA) on big data
  • Converting between data formats (CSV to HDF5/Arrow for fast repeated access)
  • Feature engineering with virtual columns that consume zero additional memory
  • Working with astronomical catalogs, financial time series, or large scientific datasets
  • For in-memory speed on data that fits in RAM, use polars instead
  • For distributed multi-node computing, use dask instead

Prerequisites

pip install vaex
# Optional extras:
pip install vaex-hdf5          # HDF5 support (recommended)
pip install vaex-arrow          # Apache Arrow support
pip install vaex-ml             # Machine learning transformers
pip install vaex-viz            # Visualization support
pip install vaex-jupyter        # Jupyter widget support
pip install s3fs gcsfs adlfs    # Cloud storage (S3, GCS, Azure)

Requires Python 3.7+. HDF5 and Arrow formats provide instant memory-mapped loading; CSV requires conversion for optimal performance.

Quick Start

import vaex
import numpy as np

df = vaex.from_arrays(
    x=np.random.normal(0, 1, 1_000_000),
    y=np.random.normal(0, 1, 1_000_000),
    category=np.random.choice(['A', 'B', 'C'], 1_000_000),
)

df['radius'] = (df.x**2 + df.y**2).sqrt()  # Virtual column, zero memory
df_inner = df[df.radius < 1.0]              # Filtered view
print(df_inner.radius.mean())               # ~0.48

result = df.groupby('category').agg({'radius': 'mean'})
print(result)  # shape: (3, 2)

df.export_hdf5('/tmp/sample.hdf5')          # Export to efficient format
df2 = vaex.open('/tmp/sample.hdf5')         # Future loads are instant
print(f"Loaded {len(df2):,} rows instantly")

Core API

1. DataFrame Creation and I/O

Create DataFrames from files, arrays, pandas, or Arrow tables. HDF5 and Arrow files are memory-mapped for instant loading.

import vaex
import numpy as np

# From files (HDF5/Arrow are instant via memory mapping)
df = vaex.open('data.hdf5')       # Recommended: instant, memory-mapped
df = vaex.open('data.arrow')      # Also instant, memory-mapped
df = vaex.open('data.parquet')    # Fast, columnar, compressed
df = vaex.open('data_*.hdf5')     # Wildcards: multiple files as one DataFrame

# From CSV (slow for large files — convert to HDF5)
df = vaex.from_csv('data.csv', convert='data.hdf5')  # Auto-converts

# From Python objects
df = vaex.from_arrays(x=np.arange(100), y=np.random.rand(100))
df = vaex.from_dict({'name': ['Alice', 'Bob'], 'age': [30, 25]})
df = vaex.from_pandas(pd.DataFrame({'a': [1, 2, 3]}), copy_index=False)

# From Arrow table
import pyarrow as pa
df = vaex.from_arrow_table(pa.table({'x': [1, 2, 3]}))

# Inspect
print(df.shape)          # (rows, cols)
print(df.column_names)   # Column names
df.describe()            # Statistical summary

# Export
df.export_hdf5('out.hdf5')                             # Recommended
df.export_arrow('out.arrow')                            # Interoperability
df.export_parquet('out.parquet', compression='snappy')   # Compressed
df.export_parquet('s3://bucket/data.parquet')            # Cloud storage

2. Filtering and Selection

Filter rows with boolean expressions. Named selections allow computing statistics on multiple subsets without creating new DataFrames.

import vaex
import numpy as np

df = vaex.from_arrays(
    age=np.array([22, 35, 45, 19, 60]),
    salary=np.array([30000, 70000, 90000, 25000, 120000]),
    dept=np.array(['Eng', 'Sales', 'Eng', 'Sales', 'Eng']),
)

# Boolean filtering (creates a view, no copy)
df_eng_high = df[(df.dept == 'Eng') & (df.salary > 50000)]
print(len(df_eng_high))  # 2

# isin, between, string/null checks
df_mid = df[df.age.between(25, 50)]
# df[df.name.str.contains('Ali')], df[df.salary.notna()]

# Named selections (more efficient for multiple aggregations)
df.select(df.age >= 30, name='senior')
df.select(df.dept == 'Eng', name='engineers')
mean_senior = df.salary.mean(selection='senior')
mean_eng = df.salary.mean(selection='engineers')
print(f"Senior avg: {mean_senior}, Eng avg: {mean_eng}")
# Senior avg: 93333.33, Eng avg: 80000.0

3. Virtual Columns and Expressions

Virtual columns are computed on-the-fly with zero memory overhead. They are the core of Vaex's efficiency.

import vaex
import numpy as np

df = vaex.from_arrays(
    price=np.array([10.0, 20.0, 30.0, 40.0]),
    quantity=np.array([5, 3, 8, 2]),
    discount=np.array([0.0, 0.1, 0.0, 0.2]),
)

# Arithmetic (virtual columns — no memory used)
df['revenue'] = df.price * df.quantity * (1 - df.discount)
df['log_price'] = df.price.log()

# Conditional logic
df['tier'] = (df.price >= 30).where('premium', 'standard')

# Math: .abs(), .sqrt(), .log(), .log10(), .exp(), .sin(), .cos(),
#        .round(n), .floor(), .ceil(), .astype('float64')

# Check virtual vs materialized
print(df.get_column_names(virtual=False))  # Materialized only

# Materialize when needed (complex expr used repeatedly)
df['revenue_mat'] = df.revenue.values  # Now stored in memory

4. Aggregation and GroupBy

Efficient aggregations across billions of rows. Use delay=True to batch multiple operations into a single data pass.

import vaex
import numpy as np

np.random.seed(42)
n = 100_000
df = vaex.from_arrays(
    sales=np.random.uniform(10, 500, n),
    quantity=np.random.randint(1, 20, n),
    region=np.random.choice(['East', 'West', 'North'], n),
)

# Single-column aggregations
print(f"Mean: {df.sales.mean():.2f}, Std: {df.sales.std():.2f}")
# Also: .min(), .max(), .minmax(), .sum(), .count(), .nunique(),
#   .quantile(0.5), .median_approx(), .kurtosis(), .skew()
#   .correlation(df.x, df.y), .covar(df.x, df.y)

# Batch aggregations with delay=True (single pass through data)
mean_s = df.sales.mean(delay=True)
std_s = df.sales.std(delay=True)
sum_q = df.quantity.sum(delay=True)
results = vaex.execute([mean_s, std_s, sum_q])
print(f"Mean: {results[0]:.2f}, Std: {results[1]:.2f}, Total qty: {results[2]}")

# GroupBy
grouped = df.groupby('region').agg({'sales': ['sum', 'mean'], 'quantity': 'sum'})
print(grouped)  # shape: (3, 4)

# Multi-dimensional binned aggregation (for heatmap data)
counts = df.count(binby=[df.sales, df.quantity],
                  limits=[[0, 500], [1, 20]], shape=(50, 19))
print(f"2D histogram shape: {counts.shape}")  # (50, 19)

5. String and DateTime Operations

String methods via .str accessor; datetime methods via .dt accessor.

import vaex
import numpy as np

# String operations via .str accessor
df = vaex.from_dict({
    'name': ['Alice Smith', 'Bob Jones', 'Charlie Brown'],
    'email': ['ALICE@test.com', 'bob@TEST.com', 'charlie@test.com'],
})
df['email_clean'] = df.email.str.lower().str.strip()
df['first_name'] = df.name.str.split(' ')[0]
df['has_test'] = df.email_clean.str.contains('test')
# Also: .upper(), .title(), .startswith(), .endswith(), .len(),
#   .replace(), .pad(), .slice(start, end)

# DateTime operations via .dt accessor
dates = np.array(['2024-01-15', '2024-06-20', '2024-12-01'], dtype='datetime64')
df2 = vaex.from_arrays(timestamp=dates, value=np.array([100, 200, 300]))
df2['year'] = df2.timestamp.dt.year
df2['month'] = df2.timestamp.dt.month
df2['weekday'] = df2.timestamp.dt.dayofweek  # 0=Monday
# Also: .day, .hour, .minute, .second
print(df2[['timestamp', 'year', 'month']].head(3))

6. Visualization

Vaex visualizes billion-row datasets through efficient binning, using all data without sampling.

import vaex
import numpy as np
import matplotlib.pyplot as plt

np.random.seed(0)
df = vaex.from_arrays(
    x=np.random.normal(0, 1, 500_000),
    y=np.random.normal(0, 1, 500_000),
    z=np.random.uniform(0, 10, 500_000),
)

# 1D histogram
df.plot1d(df.x, limits=[-4, 4], shape=80, figsize=(8, 4))
plt.title('X Distribution')
plt.savefig('hist1d.png', dpi=150, bbox_inches='tight')
plt.close()

# 2D density heatmap (core vaex visualization)
df.plot(df.x, df.y, limits='99.7%', shape=(256, 256),
        f='log', colormap='viridis', figsize=(8, 8))
plt.savefig('heatmap2d.png', dpi=150, bbox_inches='tight')
plt.close()

# Aggregation on grid (mean of z over x-y plane)
df.plot(df.x, df.y, what=df.z.mean(),
        limits=[[-3, 3], [-3, 3]], shape=(100, 100))
plt.savefig('mean_grid.png', dpi=150, bbox_inches='tight')
plt.close()
print("Saved: hist1d.png, heatmap2d.png, mean_grid.png")

7. ML Integration

vaex.ml provides transformers for preprocessing, dimensionality reduction, clustering, and scikit-learn model wrapping. All transformers create virtual columns (zero memory overhead).

import vaex, vaex.ml
import numpy as np

np.random.seed(42)
n = 10_000
df = vaex.from_arrays(
    age=np.random.randint(18, 70, n).astype(float),
    income=np.random.uniform(20000, 150000, n),
    category=np.random.choice(['A', 'B', 'C'], n),
    target=np.random.randint(0, 2, n),
)

# Feature scaling (creates virtual columns: standard_scaled_age, ...)
scaler = vaex.ml.StandardScaler(features=['age', 'income'])
df = scaler.fit_transform(df)
# Also: MinMaxScaler, MaxAbsScaler, RobustScaler

# Categorical encoding
encoder = vaex.ml.LabelEncoder(features=['category'])
df = encoder.fit_transform(df)
# Also: OneHotEncoder, FrequencyEncoder, TargetEncoder, WeightOfEvidenceEncoder

# PCA
pca = vaex.ml.PCA(features=['standard_scaled_age', 'standard_scaled_income'],
                   n_components=2)
df = pca.fit_transform(df)
print(f"Explained variance: {pca.explained_variance_ratio_}")

# Scikit-learn bridge: wrap any sklearn model
from sklearn.ensemble import RandomForestClassifier
features = ['standard_scaled_age', 'standard_scaled_income',
            'label_encoded_category']
model = vaex.ml.sklearn.Predictor(
    features=features, target='target',
    model=RandomForestClassifier(n_estimators=50, random_state=42),
    prediction_name='rf_prediction',
)
train_df, test_df = df[:8000], df[8000:]
model.fit(train_df)
test_df = model.transform(test_df)  # Predictions as virtual columns
accuracy = (test_df.rf_prediction == test_df.target).mean()
print(f"Accuracy: {accuracy:.3f}")  # ~0.50 (random data)

# Save pipeline state (encoding + scaling + model)
train_df.state_write('pipeline_state.json')
# Deploy: prod_df.state_load('pipeline_state.json')

Key Concepts

Lazy Evaluation Model

Vaex operations build an expression graph without executing computation. Evaluation is triggered only when a result is accessed (printing a value, calling .values, exporting).

import vaex, numpy as np
df = vaex.from_arrays(x=np.random.rand(1_000_000))

# NOT computed: virtual column, expression, filtered view
df['x_sq'] = df.x ** 2;  expr = df.x_sq.mean();  df_f = df[df.x > 0.5]

# COMPUTED: accessing value, .values, .to_pandas_df(), .export_hdf5()
print(f"Mean: {df.x.mean():.4f}")

Virtual vs Materialized Columns

AspectVirtualMaterialized
MemoryZero overheadStores full array
SpeedRecomputed each useInstant access
Creationdf['col'] = exprdf['col'] = expr.values
Best forSimple expressions, infrequent useComplex expressions used repeatedly
Checkdf.is_local('col') returns FalseReturns True

Rule of thumb: Keep columns virtual unless the same complex expression is used in 3+ aggregations.

Memory-Mapped File Architecture

HDF5 and Apache Arrow files are memory-mapped: the OS maps file pages to virtual memory on demand, so opening a 100 GB file is instant and uses minimal RAM. Data pages are read from disk only when accessed.

# Opens instantly regardless of file size
df = vaex.open('100gb_dataset.hdf5')  # ~0.001s, minimal RAM
mean = df.column.mean()  # Streams through data, ~RSS stays low

Format Comparison

FeatureHDF5Arrow/FeatherParquetCSV
Load speedInstantInstantFastSlow
Memory-mappedYesYesNoNo
CompressionOptional (gzip, lzf, blosc)NoDefault (snappy, gzip, brotli)No
ColumnarYesYesYesNo
PortabilityGoodExcellentExcellentExcellent
Best forLocal Vaex workflowsCross-language interopDistributed systemsData exchange

Recommendation: Convert CSV to HDF5 once (vaex.from_csv('data.csv', convert='data.hdf5')), then use HDF5 for all future loads.

Common Workflows

Workflow 1: Large CSV Exploration and Conversion

import vaex
import matplotlib.pyplot as plt

# Convert CSV to HDF5 (one-time); future loads instant
df = vaex.from_csv('large_data.csv', convert='large_data.hdf5')
print(f"Shape: {df.shape}, Columns: {df.column_names}")

# Feature engineering with virtual columns
df['log_value'] = df.value.log()
df['category_clean'] = df.category.str.lower().str.strip()
df['is_high'] = df.value > df.value.mean()

# Batch statistics (single pass)
delayed = [df.value.mean(delay=True), df.value.std(delay=True),
           df.value.quantile(0.5, delay=True), df.value.quantile(0.99, delay=True)]
results = vaex.execute(delayed)
print(f"Mean: {results[0]:.2f}, Std: {results[1]:.2f}, P99: {results[3]:.2f}")

# Visualize
fig, axes = plt.subplots(1, 2, figsize=(14, 5))
df.plot1d(df.value, ax=axes[0], show=False)
axes[0].set_title('Value Distribution')
df.plot1d(df.log_value, ax=axes[1], show=False)
axes[1].set_title('Log Value Distribution')
plt.tight_layout()
plt.savefig('exploration.png', dpi=150, bbox_inches='tight')
plt.close()

Workflow 2: ML Pipeline with State Deployment

import vaex, vaex.ml
import numpy as np
from sklearn.ensemble import GradientBoostingClassifier

np.random.seed(42)
n = 50_000
df = vaex.from_arrays(
    age=np.random.randint(18, 70, n).astype(float),
    income=np.random.uniform(20000, 150000, n),
    region=np.random.choice(['East', 'West', 'Central'], n),
    target=np.random.randint(0, 2, n),
)
train, test = df[:40_000], df[40_000:]

# Preprocessing pipeline
train = vaex.ml.LabelEncoder(features=['region']).fit_transform(train)
train = vaex.ml.StandardScaler(features=['age', 'income']).fit_transform(train)

# Train model
features = ['standard_scaled_age', 'standard_scaled_income', 'label_encoded_region']
model = vaex.ml.sklearn.Predictor(
    features=features, target='target',
    model=GradientBoostingClassifier(n_estimators=50, random_state=42),
    prediction_name='prediction',
)
model.fit(train)

# Save pipeline state (encoding + scaling + model in one file)
train.state_write('ml_pipeline.json')

# Deploy: apply saved state to new data
test.state_load('ml_pipeline.json')
accuracy = (test.prediction == test.target).mean()
print(f"Test accuracy: {accuracy:.3f}")  # ~0.50 (random data)
# Production: prod_df = vaex.open('new_batch.hdf5'); prod_df.state_load('ml_pipeline.json')

Key Parameters

ParameterModuleDefaultRange/OptionsEffect
shapeplot, plot1d64 (1D), (256,256) (2D)32-2048Histogram bin count / heatmap resolution
limitsplot, plot1d'minmax''99%', '99.7%', [min,max]Axis ranges; percentile-based for outlier handling
fplot'identity''log', 'log10', 'sqrt'Color scale transform for density plots
delayaggregationsFalseTrue/FalseBatch multiple aggregations into single pass
convertfrom_csvNonefile path stringAuto-convert CSV to HDF5 during load
chunk_sizefrom_csv5,000,000100K-50MRows per chunk for CSV processing
n_componentsPCA21-n_featuresNumber of principal components
n_clustersKMeans82-100+Number of clusters
featuresall ML transformersrequiredlist of column namesColumns to transform
compressionexport_hdf5None'gzip', 'lzf', 'blosc'Trade file size for I/O speed

Best Practices

  1. Always convert CSV to HDF5 or Arrow for repeated access. One-time conversion pays for itself on the first reload: vaex.from_csv('data.csv', convert='data.hdf5').

  2. Keep columns virtual until you must materialize. Virtual columns have zero memory cost. Materialize only when a complex expression is reused in 3+ aggregations.

  3. Batch aggregations with delay=True. Each separate aggregation call scans the entire dataset. Batching with vaex.execute([df.x.mean(delay=True), df.x.std(delay=True)]) reduces N passes to 1.

  4. Use selections instead of creating filtered DataFrames when computing statistics on multiple subsets. df.select(df.age > 30, name='senior') then df.salary.mean(selection='senior') is more efficient than creating df_senior = df[df.age > 30].

  5. Avoid .values and .to_pandas_df() on large data. These load data into RAM, defeating Vaex's purpose. Use only on small subsets or samples.

  6. Save pipeline state for reproducibility. df.state_write('state.json') captures virtual columns, selections, and ML transformers for deployment.

  7. Anti-pattern -- row iteration. Never iterate rows in Vaex. Use vectorized expressions and aggregations instead.

Common Recipes

Recipe: Multi-Source Data Consolidation

import vaex

# Load from multiple sources and formats
df_csv = vaex.from_csv('data_2022.csv')
df_hdf = vaex.open('data_2023.hdf5')
df_pq = vaex.open('data_2024.parquet')

# Concatenate vertically
df_all = vaex.concat([df_csv, df_hdf, df_pq])
print(f"Combined: {len(df_all):,} rows")

# Export as unified HDF5
df_all.export_hdf5('unified_data.hdf5')
# Future: vaex.open('unified_data.hdf5')

Recipe: Handling Missing Data

import vaex
import numpy as np

df = vaex.from_arrays(
    x=np.array([1.0, np.nan, 3.0, np.nan, 5.0]),
    y=np.array([10, 20, 30, 40, 50]),
)

# Detect missing
missing_pct = df.x.isna().mean() * 100
print(f"Missing: {missing_pct:.0f}%")
# Missing: 40%

# Fill with value or column mean
df['x_filled'] = df.x.fillna(df.x.mean())

# Filter out missing
df_clean = df[df.x.notna()]
print(f"Clean rows: {len(df_clean)}")
# Clean rows: 3

Recipe: Comparison Visualization with Selections

import vaex
import numpy as np
import matplotlib.pyplot as plt

df = vaex.from_arrays(
    value=np.concatenate([
        np.random.normal(50, 10, 200_000),
        np.random.normal(70, 15, 200_000),
    ]),
    group=np.array(['Control'] * 200_000 + ['Treatment'] * 200_000),
)

# Named selections for efficient comparison
df.select(df.group == 'Control', name='ctrl')
df.select(df.group == 'Treatment', name='treat')

plt.figure(figsize=(10, 5))
df.plot1d(df.value, selection='ctrl', label='Control', show=False)
df.plot1d(df.value, selection='treat', label='Treatment', show=False)
plt.legend()
plt.title('Distribution Comparison')
plt.savefig('comparison.png', dpi=150, bbox_inches='tight')
plt.close()
print("Saved comparison.png")

Troubleshooting

ProblemCauseSolution
CSV loading extremely slowCSV is not memory-mappable; parsed row-by-rowConvert once: vaex.from_csv('data.csv', convert='data.hdf5'). Use HDF5 for all future loads
MemoryError on simple operationsCalling .values or .to_pandas_df() on full datasetKeep operations lazy. Use .sample(n=1000).to_pandas_df() for inspection
Empty or all-white 2D plotAxis limits don't match data rangeUse limits='99.7%' or limits='minmax' instead of manual limits
Heatmap shows only one bright spotLinear color scale overwhelmed by high-density regionUse f='log' for logarithmic color scaling
Virtual column recomputes slowly in loopComplex expression recomputed on every accessMaterialize: df['col'] = df.complex_expr.values
FileNotFoundError with cloud pathsMissing filesystem libraryInstall s3fs (S3), gcsfs (GCS), or adlfs (Azure)
Slow export with many virtual columnsEach virtual column recomputed during exportMaterialize first: df.materialize().export_hdf5('out.hdf5')
Column shows as string when numeric expectedCSV auto-detection chose wrong typeCast: df['col_num'] = df.col.astype('float64')
state_load fails on new dataColumn names in state don't match new DataFrameEnsure new data has identical column names as the training data

Bundled Resources

This entry includes two reference files in references/:

  • references/io_performance.md -- Consolidated from original io_operations.md (704 lines) and performance.md (572 lines). Covers: format-specific I/O details (HDF5 compression options, Parquet compression, Arrow integration, FITS), chunked I/O processing, cloud storage (S3/GCS/Azure with credentials), Vaex server (remote data), database integration (SQL read/write via pandas bridge), state files (save/load pipeline state), memory management, parallel computation (multithreading, Dask integration), JIT compilation with Numba, async operations, and detailed profiling/benchmarking patterns. Relocated inline: format comparison table, CSV-to-HDF5 conversion pattern, delay=True batching, memory-mapped architecture explanation, basic export methods. Omitted: redundant "Best Practices" lists that duplicated content already in the main file; "Related Resources" cross-links (superseded by Bundled Resources section).

  • references/ml_visualization.md -- Consolidated from original machine_learning.md (729 lines) and visualization.md (614 lines). Covers: full ML transformer catalog (MinMaxScaler, MaxAbsScaler, RobustScaler, FrequencyEncoder, TargetEncoder, WeightOfEvidenceEncoder, CycleTransformer, Discretizer, RandomProjection), KMeans clustering, external library integration (XGBoost, LightGBM, CatBoost, Keras), cross-validation, feature selection, imbalanced data handling, advanced visualization (contour plots, vector field overlays, interactive Jupyter widgets, faceted plots, batch plotting, Plotly/seaborn integration). Relocated inline: StandardScaler, LabelEncoder, OneHotEncoder, PCA, scikit-learn Predictor wrapper, basic plot1d/plot/what patterns, selection-based visualization. Omitted: model evaluation metrics section (standard sklearn metrics, not vaex-specific -- use scikit-learn directly); "Related Resources" cross-links.

Original reference file disposition:

  • core_dataframes.md (368 lines) -- fully consolidated into Core API Module 1 (DataFrame Creation & I/O) and Key Concepts. Combined coverage: ~65 lines inline covering all creation methods (open, from_csv, from_arrays, from_dict, from_pandas, from_arrow_table), inspection, export, and expression basics. Omitted: detailed row/column manipulation patterns (covered in Module 2-4), copy/concat patterns (covered in Recipes).
  • data_processing.md (556 lines) -- fully consolidated into Core API Modules 2-5. Filtering, virtual columns, expressions, aggregation, groupby, string ops, datetime ops, missing data, joining, column management all represented inline. Omitted: advanced binning (searchsorted patterns, statistical binning details) -- niche usage, consult official docs.

Related Skills

  • polars-dataframes -- In-memory DataFrame library; use when data fits in RAM for 10-100x faster processing
  • dask-parallel-computing -- Distributed computing for multi-node clusters and parallel pandas/NumPy
  • pandas (planned) -- Standard Python DataFrame library; Vaex interoperates via from_pandas/to_pandas_df

References

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scikit-learn compatible Python toolkit for time series ML: classify, cluster, regress, segment, transform with 30+ algorithms (ROCKET, InceptionTime, KNN-DTW, HIVE-COTE, WEASEL). Handles panel, multivariate, and unequal-length series. Maintained successor to sktime. Alternatives: sktime (larger ecosystem), tslearn (fewer algorithms), catch22 (features only).

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。

jaechang-hits/SciAgent-Skills3752026年9月29日 更新

AiZynthFinder retrosynthetic route planning (CASP) from AstraZeneca Molecular AI. Monte Carlo tree search guided by a template-based neural expansion policy recursively disconnects a target SMILES until precursors are found in a purchasable stock. Covers config.yml (v4 format), aizynthcli batch screening, the AiZynthFinder/AiZynthExpander Python API, one-step disconnections, custom stocks via smiles2stock, scorers, Retro*/breadth-first/DFPN search alternatives, and reading output.json.gz / trees.json. Use for synthesis route planning, synthesizability screening, and building-block/precursor search. For reaction barriers use neb-irc-activation-energy; for 2D reaction scheme drawing use rdkit-chemdraw-cdxml.

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。

jaechang-hits/SciAgent-Skills3752026年9月29日 更新

Access AlphaFold DB's 200M+ predicted structures by UniProt ID. Download PDB/mmCIF, analyze pLDDT/PAE, bulk-fetch proteomes via Google Cloud. For experimental structures use PDB; for prediction use ColabFold or ESMFold.

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jaechang-hits/SciAgent-Skills3752026年9月29日 更新

Annotated matrices for single-cell genomics. Stores X with obs/var metadata, layers, embeddings (obsm/varm), graphs (obsp/varp), uns. Use for .h5ad/.zarr I/O, concatenation, scverse integration. For analysis use scanpy; for probabilistic models use scvi-tools.

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jaechang-hits/SciAgent-Skills3752026年9月29日 更新

GRN inference from expression via GRNBoost2 (gradient boosting) or GENIE3 (Random Forest). Load matrix, filter by TFs, infer TF-target-importance links, save network. Dask-parallelized to single-cell scale. Core SCENIC component.

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。

jaechang-hits/SciAgent-Skills3752026年9月29日 更新

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