@saibolla/ada 0.1.2

package/skills/pytdc/SKILL.md

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+---
+name: pytdc
+description: Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
+license: MIT license
+metadata:
+    skill-author: K-Dense Inc.
+---
+
+# PyTDC (Therapeutics Data Commons)
+
+## Overview
+
+PyTDC is an open-science platform providing AI-ready datasets and benchmarks for drug discovery and development. Access curated datasets spanning the entire therapeutics pipeline with standardized evaluation metrics and meaningful data splits, organized into three categories: single-instance prediction (molecular/protein properties), multi-instance prediction (drug-target interactions, DDI), and generation (molecule generation, retrosynthesis).
+
+## When to Use This Skill
+
+This skill should be used when:
+- Working with drug discovery or therapeutic ML datasets
+- Benchmarking machine learning models on standardized pharmaceutical tasks
+- Predicting molecular properties (ADME, toxicity, bioactivity)
+- Predicting drug-target or drug-drug interactions
+- Generating novel molecules with desired properties
+- Accessing curated datasets with proper train/test splits (scaffold, cold-split)
+- Using molecular oracles for property optimization
+
+## Installation & Setup
+
+Install PyTDC using pip:
+
+```bash
+uv pip install PyTDC
+```
+
+To upgrade to the latest version:
+
+```bash
+uv pip install PyTDC --upgrade
+```
+
+Core dependencies (automatically installed):
+- numpy, pandas, tqdm, seaborn, scikit_learn, fuzzywuzzy
+
+Additional packages are installed automatically as needed for specific features.
+
+## Quick Start
+
+The basic pattern for accessing any TDC dataset follows this structure:
+
+```python
+from tdc.<problem> import <Task>
+data = <Task>(name='<Dataset>')
+split = data.get_split(method='scaffold', seed=1, frac=[0.7, 0.1, 0.2])
+df = data.get_data(format='df')
+```
+
+Where:
+- `<problem>`: One of `single_pred`, `multi_pred`, or `generation`
+- `<Task>`: Specific task category (e.g., ADME, DTI, MolGen)
+- `<Dataset>`: Dataset name within that task
+
+**Example - Loading ADME data:**
+
+```python
+from tdc.single_pred import ADME
+data = ADME(name='Caco2_Wang')
+split = data.get_split(method='scaffold')
+# Returns dict with 'train', 'valid', 'test' DataFrames
+```
+
+## Single-Instance Prediction Tasks
+
+Single-instance prediction involves forecasting properties of individual biomedical entities (molecules, proteins, etc.).
+
+### Available Task Categories
+
+#### 1. ADME (Absorption, Distribution, Metabolism, Excretion)
+
+Predict pharmacokinetic properties of drug molecules.
+
+```python
+from tdc.single_pred import ADME
+data = ADME(name='Caco2_Wang')  # Intestinal permeability
+# Other datasets: HIA_Hou, Bioavailability_Ma, Lipophilicity_AstraZeneca, etc.
+```
+
+**Common ADME datasets:**
+- Caco2 - Intestinal permeability
+- HIA - Human intestinal absorption
+- Bioavailability - Oral bioavailability
+- Lipophilicity - Octanol-water partition coefficient
+- Solubility - Aqueous solubility
+- BBB - Blood-brain barrier penetration
+- CYP - Cytochrome P450 metabolism
+
+#### 2. Toxicity (Tox)
+
+Predict toxicity and adverse effects of compounds.
+
+```python
+from tdc.single_pred import Tox
+data = Tox(name='hERG')  # Cardiotoxicity
+# Other datasets: AMES, DILI, Carcinogens_Lagunin, etc.
+```
+
+**Common toxicity datasets:**
+- hERG - Cardiac toxicity
+- AMES - Mutagenicity
+- DILI - Drug-induced liver injury
+- Carcinogens - Carcinogenicity
+- ClinTox - Clinical trial toxicity
+
+#### 3. HTS (High-Throughput Screening)
+
+Bioactivity predictions from screening data.
+
+```python
+from tdc.single_pred import HTS
+data = HTS(name='SARSCoV2_Vitro_Touret')
+```
+
+#### 4. QM (Quantum Mechanics)
+
+Quantum mechanical properties of molecules.
+
+```python
+from tdc.single_pred import QM
+data = QM(name='QM7')
+```
+
+#### 5. Other Single Prediction Tasks
+
+- **Yields**: Chemical reaction yield prediction
+- **Epitope**: Epitope prediction for biologics
+- **Develop**: Development-stage predictions
+- **CRISPROutcome**: Gene editing outcome prediction
+
+### Data Format
+
+Single prediction datasets typically return DataFrames with columns:
+- `Drug_ID` or `Compound_ID`: Unique identifier
+- `Drug` or `X`: SMILES string or molecular representation
+- `Y`: Target label (continuous or binary)
+
+## Multi-Instance Prediction Tasks
+
+Multi-instance prediction involves forecasting properties of interactions between multiple biomedical entities.
+
+### Available Task Categories
+
+#### 1. DTI (Drug-Target Interaction)
+
+Predict binding affinity between drugs and protein targets.
+
+```python
+from tdc.multi_pred import DTI
+data = DTI(name='BindingDB_Kd')
+split = data.get_split()
+```
+
+**Available datasets:**
+- BindingDB_Kd - Dissociation constant (52,284 pairs)
+- BindingDB_IC50 - Half-maximal inhibitory concentration (991,486 pairs)
+- BindingDB_Ki - Inhibition constant (375,032 pairs)
+- DAVIS, KIBA - Kinase binding datasets
+
+**Data format:** Drug_ID, Target_ID, Drug (SMILES), Target (sequence), Y (binding affinity)
+
+#### 2. DDI (Drug-Drug Interaction)
+
+Predict interactions between drug pairs.
+
+```python
+from tdc.multi_pred import DDI
+data = DDI(name='DrugBank')
+split = data.get_split()
+```
+
+Multi-class classification task predicting interaction types. Dataset contains 191,808 DDI pairs with 1,706 drugs.
+
+#### 3. PPI (Protein-Protein Interaction)
+
+Predict protein-protein interactions.
+
+```python
+from tdc.multi_pred import PPI
+data = PPI(name='HuRI')
+```
+
+#### 4. Other Multi-Prediction Tasks
+
+- **GDA**: Gene-disease associations
+- **DrugRes**: Drug resistance prediction
+- **DrugSyn**: Drug synergy prediction
+- **PeptideMHC**: Peptide-MHC binding
+- **AntibodyAff**: Antibody affinity prediction
+- **MTI**: miRNA-target interactions
+- **Catalyst**: Catalyst prediction
+- **TrialOutcome**: Clinical trial outcome prediction
+
+## Generation Tasks
+
+Generation tasks involve creating novel biomedical entities with desired properties.
+
+### 1. Molecular Generation (MolGen)
+
+Generate diverse, novel molecules with desirable chemical properties.
+
+```python
+from tdc.generation import MolGen
+data = MolGen(name='ChEMBL_V29')
+split = data.get_split()
+```
+
+Use with oracles to optimize for specific properties:
+
+```python
+from tdc import Oracle
+oracle = Oracle(name='GSK3B')
+score = oracle('CC(C)Cc1ccc(cc1)C(C)C(O)=O')  # Evaluate SMILES
+```
+
+See `references/oracles.md` for all available oracle functions.
+
+### 2. Retrosynthesis (RetroSyn)
+
+Predict reactants needed to synthesize a target molecule.
+
+```python
+from tdc.generation import RetroSyn
+data = RetroSyn(name='USPTO')
+split = data.get_split()
+```
+
+Dataset contains 1,939,253 reactions from USPTO database.
+
+### 3. Paired Molecule Generation
+
+Generate molecule pairs (e.g., prodrug-drug pairs).
+
+```python
+from tdc.generation import PairMolGen
+data = PairMolGen(name='Prodrug')
+```
+
+For detailed oracle documentation and molecular generation workflows, refer to `references/oracles.md` and `scripts/molecular_generation.py`.
+
+## Benchmark Groups
+
+Benchmark groups provide curated collections of related datasets for systematic model evaluation.
+
+### ADMET Benchmark Group
+
+```python
+from tdc.benchmark_group import admet_group
+group = admet_group(path='data/')
+
+# Get benchmark datasets
+benchmark = group.get('Caco2_Wang')
+predictions = {}
+
+for seed in [1, 2, 3, 4, 5]:
+    train, valid = benchmark['train'], benchmark['valid']
+    # Train model here
+    predictions[seed] = model.predict(benchmark['test'])
+
+# Evaluate with required 5 seeds
+results = group.evaluate(predictions)
+```
+
+**ADMET Group includes 22 datasets** covering absorption, distribution, metabolism, excretion, and toxicity.
+
+### Other Benchmark Groups
+
+Available benchmark groups include collections for:
+- ADMET properties
+- Drug-target interactions
+- Drug combination prediction
+- And more specialized therapeutic tasks
+
+For benchmark evaluation workflows, see `scripts/benchmark_evaluation.py`.
+
+## Data Functions
+
+TDC provides comprehensive data processing utilities organized into four categories.
+
+### 1. Dataset Splits
+
+Retrieve train/validation/test partitions with various strategies:
+
+```python
+# Scaffold split (default for most tasks)
+split = data.get_split(method='scaffold', seed=1, frac=[0.7, 0.1, 0.2])
+
+# Random split
+split = data.get_split(method='random', seed=42, frac=[0.8, 0.1, 0.1])
+
+# Cold split (for DTI/DDI tasks)
+split = data.get_split(method='cold_drug', seed=1)  # Unseen drugs in test
+split = data.get_split(method='cold_target', seed=1)  # Unseen targets in test
+```
+
+**Available split strategies:**
+- `random`: Random shuffling
+- `scaffold`: Scaffold-based (for chemical diversity)
+- `cold_drug`, `cold_target`, `cold_drug_target`: For DTI tasks
+- `temporal`: Time-based splits for temporal datasets
+
+### 2. Model Evaluation
+
+Use standardized metrics for evaluation:
+
+```python
+from tdc import Evaluator
+
+# For binary classification
+evaluator = Evaluator(name='ROC-AUC')
+score = evaluator(y_true, y_pred)
+
+# For regression
+evaluator = Evaluator(name='RMSE')
+score = evaluator(y_true, y_pred)
+```
+
+**Available metrics:** ROC-AUC, PR-AUC, F1, Accuracy, RMSE, MAE, R2, Spearman, Pearson, and more.
+
+### 3. Data Processing
+
+TDC provides 11 key processing utilities:
+
+```python
+from tdc.chem_utils import MolConvert
+
+# Molecule format conversion
+converter = MolConvert(src='SMILES', dst='PyG')
+pyg_graph = converter('CC(C)Cc1ccc(cc1)C(C)C(O)=O')
+```
+
+**Processing utilities include:**
+- Molecule format conversion (SMILES, SELFIES, PyG, DGL, ECFP, etc.)
+- Molecule filters (PAINS, drug-likeness)
+- Label binarization and unit conversion
+- Data balancing (over/under-sampling)
+- Negative sampling for pair data
+- Graph transformation
+- Entity retrieval (CID to SMILES, UniProt to sequence)
+
+For comprehensive utilities documentation, see `references/utilities.md`.
+
+### 4. Molecule Generation Oracles
+
+TDC provides 17+ oracle functions for molecular optimization:
+
+```python
+from tdc import Oracle
+
+# Single oracle
+oracle = Oracle(name='DRD2')
+score = oracle('CC(C)Cc1ccc(cc1)C(C)C(O)=O')
+
+# Multiple oracles
+oracle = Oracle(name='JNK3')
+scores = oracle(['SMILES1', 'SMILES2', 'SMILES3'])
+```
+
+For complete oracle documentation, see `references/oracles.md`.
+
+## Advanced Features
+
+### Retrieve Available Datasets
+
+```python
+from tdc.utils import retrieve_dataset_names
+
+# Get all ADME datasets
+adme_datasets = retrieve_dataset_names('ADME')
+
+# Get all DTI datasets
+dti_datasets = retrieve_dataset_names('DTI')
+```
+
+### Label Transformations
+
+```python
+# Get label mapping
+label_map = data.get_label_map(name='DrugBank')
+
+# Convert labels
+from tdc.chem_utils import label_transform
+transformed = label_transform(y, from_unit='nM', to_unit='p')
+```
+
+### Database Queries
+
+```python
+from tdc.utils import cid2smiles, uniprot2seq
+
+# Convert PubChem CID to SMILES
+smiles = cid2smiles(2244)
+
+# Convert UniProt ID to amino acid sequence
+sequence = uniprot2seq('P12345')
+```
+
+## Common Workflows
+
+### Workflow 1: Train a Single Prediction Model
+
+See `scripts/load_and_split_data.py` for a complete example:
+
+```python
+from tdc.single_pred import ADME
+from tdc import Evaluator
+
+# Load data
+data = ADME(name='Caco2_Wang')
+split = data.get_split(method='scaffold', seed=42)
+
+train, valid, test = split['train'], split['valid'], split['test']
+
+# Train model (user implements)
+# model.fit(train['Drug'], train['Y'])
+
+# Evaluate
+evaluator = Evaluator(name='MAE')
+# score = evaluator(test['Y'], predictions)
+```
+
+### Workflow 2: Benchmark Evaluation
+
+See `scripts/benchmark_evaluation.py` for a complete example with multiple seeds and proper evaluation protocol.
+
+### Workflow 3: Molecular Generation with Oracles
+
+See `scripts/molecular_generation.py` for an example of goal-directed generation using oracle functions.
+
+## Resources
+
+This skill includes bundled resources for common TDC workflows:
+
+### scripts/
+
+- `load_and_split_data.py`: Template for loading and splitting TDC datasets with various strategies
+- `benchmark_evaluation.py`: Template for running benchmark group evaluations with proper 5-seed protocol
+- `molecular_generation.py`: Template for molecular generation using oracle functions
+
+### references/
+
+- `datasets.md`: Comprehensive catalog of all available datasets organized by task type
+- `oracles.md`: Complete documentation of all 17+ molecule generation oracles
+- `utilities.md`: Detailed guide to data processing, splitting, and evaluation utilities
+
+## Additional Resources
+
+- **Official Website**: https://tdcommons.ai
+- **Documentation**: https://tdc.readthedocs.io
+- **GitHub**: https://github.com/mims-harvard/TDC
+- **Paper**: NeurIPS 2021 - "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development"
+

package/skills/pytdc/references/datasets.md

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+# TDC Datasets Comprehensive Catalog
+
+This document provides a comprehensive catalog of all available datasets in the Therapeutics Data Commons, organized by task category.
+
+## Single-Instance Prediction Datasets
+
+### ADME (Absorption, Distribution, Metabolism, Excretion)
+
+**Absorption:**
+- `Caco2_Wang` - Caco-2 cell permeability (906 compounds)
+- `Caco2_AstraZeneca` - Caco-2 permeability from AstraZeneca (700 compounds)
+- `HIA_Hou` - Human intestinal absorption (578 compounds)
+- `Pgp_Broccatelli` - P-glycoprotein inhibition (1,212 compounds)
+- `Bioavailability_Ma` - Oral bioavailability (640 compounds)
+- `F20_edrug3d` - Oral bioavailability F>=20% (1,017 compounds)
+- `F30_edrug3d` - Oral bioavailability F>=30% (1,017 compounds)
+
+**Distribution:**
+- `BBB_Martins` - Blood-brain barrier penetration (1,975 compounds)
+- `PPBR_AZ` - Plasma protein binding rate (1,797 compounds)
+- `VDss_Lombardo` - Volume of distribution at steady state (1,130 compounds)
+
+**Metabolism:**
+- `CYP2C19_Veith` - CYP2C19 inhibition (12,665 compounds)
+- `CYP2D6_Veith` - CYP2D6 inhibition (13,130 compounds)
+- `CYP3A4_Veith` - CYP3A4 inhibition (12,328 compounds)
+- `CYP1A2_Veith` - CYP1A2 inhibition (12,579 compounds)
+- `CYP2C9_Veith` - CYP2C9 inhibition (12,092 compounds)
+- `CYP2C9_Substrate_CarbonMangels` - CYP2C9 substrate (666 compounds)
+- `CYP2D6_Substrate_CarbonMangels` - CYP2D6 substrate (664 compounds)
+- `CYP3A4_Substrate_CarbonMangels` - CYP3A4 substrate (667 compounds)
+
+**Excretion:**
+- `Half_Life_Obach` - Half-life (667 compounds)
+- `Clearance_Hepatocyte_AZ` - Hepatocyte clearance (1,020 compounds)
+- `Clearance_Microsome_AZ` - Microsome clearance (1,102 compounds)
+
+**Solubility & Lipophilicity:**
+- `Solubility_AqSolDB` - Aqueous solubility (9,982 compounds)
+- `Lipophilicity_AstraZeneca` - Lipophilicity (logD) (4,200 compounds)
+- `HydrationFreeEnergy_FreeSolv` - Hydration free energy (642 compounds)
+
+### Toxicity
+
+**Organ Toxicity:**
+- `hERG` - hERG channel inhibition/cardiotoxicity (648 compounds)
+- `hERG_Karim` - hERG blockers extended dataset (13,445 compounds)
+- `DILI` - Drug-induced liver injury (475 compounds)
+- `Skin_Reaction` - Skin reaction (404 compounds)
+- `Carcinogens_Lagunin` - Carcinogenicity (278 compounds)
+- `Respiratory_Toxicity` - Respiratory toxicity (278 compounds)
+
+**General Toxicity:**
+- `AMES` - Ames mutagenicity (7,255 compounds)
+- `LD50_Zhu` - Acute toxicity LD50 (7,385 compounds)
+- `ClinTox` - Clinical trial toxicity (1,478 compounds)
+- `SkinSensitization` - Skin sensitization (278 compounds)
+- `EyeCorrosion` - Eye corrosion (278 compounds)
+- `EyeIrritation` - Eye irritation (278 compounds)
+
+**Environmental Toxicity:**
+- `Tox21-AhR` - Nuclear receptor signaling (8,169 compounds)
+- `Tox21-AR` - Androgen receptor (9,362 compounds)
+- `Tox21-AR-LBD` - Androgen receptor ligand binding (8,343 compounds)
+- `Tox21-ARE` - Antioxidant response element (6,475 compounds)
+- `Tox21-aromatase` - Aromatase inhibition (6,733 compounds)
+- `Tox21-ATAD5` - DNA damage (8,163 compounds)
+- `Tox21-ER` - Estrogen receptor (7,257 compounds)
+- `Tox21-ER-LBD` - Estrogen receptor ligand binding (8,163 compounds)
+- `Tox21-HSE` - Heat shock response (8,162 compounds)
+- `Tox21-MMP` - Mitochondrial membrane potential (7,394 compounds)
+- `Tox21-p53` - p53 pathway (8,163 compounds)
+- `Tox21-PPAR-gamma` - PPAR gamma activation (7,396 compounds)
+
+### HTS (High-Throughput Screening)
+
+**SARS-CoV-2:**
+- `SARSCoV2_Vitro_Touret` - In vitro antiviral activity (1,484 compounds)
+- `SARSCoV2_3CLPro_Diamond` - 3CL protease inhibition (879 compounds)
+- `SARSCoV2_Vitro_AlabdulKareem` - In vitro screening (5,953 compounds)
+
+**Other Targets:**
+- `Orexin1_Receptor_Butkiewicz` - Orexin receptor screening (4,675 compounds)
+- `M1_Receptor_Agonist_Butkiewicz` - M1 receptor agonist (1,700 compounds)
+- `M1_Receptor_Antagonist_Butkiewicz` - M1 receptor antagonist (1,700 compounds)
+- `HIV_Butkiewicz` - HIV inhibition (40,000+ compounds)
+- `ToxCast` - Environmental chemical screening (8,597 compounds)
+
+### QM (Quantum Mechanics)
+
+- `QM7` - Quantum mechanics properties (7,160 molecules)
+- `QM8` - Electronic spectra and excited states (21,786 molecules)
+- `QM9` - Geometric, energetic, electronic, thermodynamic properties (133,885 molecules)
+
+### Yields
+
+- `Buchwald-Hartwig` - Reaction yield prediction (3,955 reactions)
+- `USPTO_Yields` - Yield prediction from USPTO (853,879 reactions)
+
+### Epitope
+
+- `IEDBpep-DiseaseBinder` - Disease-associated epitope binding (6,080 peptides)
+- `IEDBpep-NonBinder` - Non-binding peptides (24,320 peptides)
+
+### Develop (Development)
+
+- `Manufacturing` - Manufacturing success prediction
+- `Formulation` - Formulation stability
+
+### CRISPROutcome
+
+- `CRISPROutcome_Doench` - Gene editing efficiency prediction (5,310 guide RNAs)
+
+## Multi-Instance Prediction Datasets
+
+### DTI (Drug-Target Interaction)
+
+**Binding Affinity:**
+- `BindingDB_Kd` - Dissociation constant (52,284 pairs, 10,665 drugs, 1,413 proteins)
+- `BindingDB_IC50` - Half-maximal inhibitory concentration (991,486 pairs, 549,205 drugs, 5,078 proteins)
+- `BindingDB_Ki` - Inhibition constant (375,032 pairs, 174,662 drugs, 3,070 proteins)
+
+**Kinase Binding:**
+- `DAVIS` - Davis kinase binding dataset (30,056 pairs, 68 drugs, 442 proteins)
+- `KIBA` - KIBA kinase binding dataset (118,254 pairs, 2,111 drugs, 229 proteins)
+
+**Binary Interaction:**
+- `BindingDB_Patent` - Patent-derived DTI (8,503 pairs)
+- `BindingDB_Approval` - FDA-approved drug DTI (1,649 pairs)
+
+### DDI (Drug-Drug Interaction)
+
+- `DrugBank` - Drug-drug interactions (191,808 pairs, 1,706 drugs)
+- `TWOSIDES` - Side effect-based DDI (4,649,441 pairs, 645 drugs)
+
+### PPI (Protein-Protein Interaction)
+
+- `HuRI` - Human reference protein interactome (52,569 interactions)
+- `STRING` - Protein functional associations (19,247 interactions)
+
+### GDA (Gene-Disease Association)
+
+- `DisGeNET` - Gene-disease associations (81,746 pairs)
+- `PrimeKG_GDA` - Gene-disease from PrimeKG knowledge graph
+
+### DrugRes (Drug Response/Resistance)
+
+- `GDSC1` - Genomics of Drug Sensitivity in Cancer v1 (178,000 pairs)
+- `GDSC2` - Genomics of Drug Sensitivity in Cancer v2 (125,000 pairs)
+
+### DrugSyn (Drug Synergy)
+
+- `DrugComb` - Drug combination synergy (345,502 combinations)
+- `DrugCombDB` - Drug combination database (448,555 combinations)
+- `OncoPolyPharmacology` - Oncology drug combinations (22,737 combinations)
+
+### PeptideMHC
+
+- `MHC1_NetMHCpan` - MHC class I binding (184,983 pairs)
+- `MHC2_NetMHCIIpan` - MHC class II binding (134,281 pairs)
+
+### AntibodyAff (Antibody Affinity)
+
+- `Protein_SAbDab` - Antibody-antigen affinity (1,500+ pairs)
+
+### MTI (miRNA-Target Interaction)
+
+- `miRTarBase` - Experimentally validated miRNA-target interactions (380,639 pairs)
+
+### Catalyst
+
+- `USPTO_Catalyst` - Catalyst prediction for reactions (11,000+ reactions)
+
+### TrialOutcome
+
+- `TrialOutcome_WuXi` - Clinical trial outcome prediction (3,769 trials)
+
+## Generation Datasets
+
+### MolGen (Molecular Generation)
+
+- `ChEMBL_V29` - Drug-like molecules from ChEMBL (1,941,410 molecules)
+- `ZINC` - ZINC database subset (100,000+ molecules)
+- `GuacaMol` - Goal-directed benchmark molecules
+- `Moses` - Molecular sets benchmark (1,936,962 molecules)
+
+### RetroSyn (Retrosynthesis)
+
+- `USPTO` - Retrosynthesis from USPTO patents (1,939,253 reactions)
+- `USPTO-50K` - Curated USPTO subset (50,000 reactions)
+
+### PairMolGen (Paired Molecule Generation)
+
+- `Prodrug` - Prodrug to drug transformations (1,000+ pairs)
+- `Metabolite` - Drug to metabolite transformations
+
+## Using retrieve_dataset_names
+
+To programmatically access all available datasets for a specific task:
+
+```python
+from tdc.utils import retrieve_dataset_names
+
+# Get all datasets for a specific task
+adme_datasets = retrieve_dataset_names('ADME')
+tox_datasets = retrieve_dataset_names('Tox')
+dti_datasets = retrieve_dataset_names('DTI')
+hts_datasets = retrieve_dataset_names('HTS')
+```
+
+## Dataset Statistics
+
+Access dataset statistics directly:
+
+```python
+from tdc.single_pred import ADME
+data = ADME(name='Caco2_Wang')
+
+# Print basic statistics
+data.print_stats()
+
+# Get label distribution
+data.label_distribution()
+```
+
+## Loading Datasets
+
+All datasets follow the same loading pattern:
+
+```python
+from tdc.<problem_type> import <TaskType>
+data = <TaskType>(name='<DatasetName>')
+
+# Get full dataset
+df = data.get_data(format='df')  # or 'dict', 'DeepPurpose', etc.
+
+# Get train/valid/test split
+split = data.get_split(method='scaffold', seed=1, frac=[0.7, 0.1, 0.2])
+```
+
+## Notes
+
+- Dataset sizes and statistics are approximate and may be updated
+- New datasets are regularly added to TDC
+- Some datasets may require additional dependencies
+- Check the official TDC website for the most up-to-date dataset list: https://tdcommons.ai/overview/