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ChemistryCheminformaticsProperty Prediction & ADMET

Property Prediction & ADMET

ML models for molecular property prediction, ADMET profiling, and chemistry language models.

Tutorials Tools Datasets

Tutorials

Transformers for Chemistry Jupyter
LLMs Transformers
DeepChem Tutorials Jupyter
GNNs Molecular property prediction

Tools

Property Prediction & QSAR

DeepChem Comprehensive ML library for chemistry and life sciences Chemprop Message passing neural networks for molecular property prediction DGL-LifeSci GNN library for life science applications scikit-mol RDKit and scikit-learn bridge MolFeat Molecular featurization and embeddings olorenchemengine Unified API for diverse models with uncertainty quantification ROBERT Ensemble of automated ML protocols chemml ML and informatics for chemical and materials data DScribe Descriptor library with various fingerprinting techniques MORFEUS Fast calculations of molecular features from 3D structures

ADMET & Drug Discovery

TDC Therapeutics Data Commons — ML benchmarks for drug discovery oddt Open Drug Discovery Toolkit DescriptaStorus Descriptor computation for machine learning TorchDrug GNN-based library DeepPurpose Deep learning for compound and protein modeling SwissADME Drug-likeness and PK properties ADMET-AI ADMET prediction based on TDC data ADMETlab 2.0 PK and toxicity predictions

Language Models

ChemBERT Chemical reaction extraction (Base) ChemDFM Chemistry dialogue foundation model (13B) ChemLLM Chemical large language model (7B) MolT5 Molecule-language translation (60M–770M) MoleculeSTM Multi-modal structure-text model

Datasets

Property Prediction

AquaSolDB Curated aqueous solubility ESol Water solubility for organic small molecules Lipophilicity Octanol/water distribution coefficients Photoswitch Dataset 405 curated photoswitch molecules

Bioactivity

BindingDB 2.6M binding data entries Papyrus Curated bioactivity combining ChEMBL and ExCAPE-DB LIT-PCBA 15 target sets for virtual screening MoleculeACE Benchmark for activity cliff compounds BOOM Out-of-distribution molecules (10+ tasks)
Core Tools & WorkflowsMolecular Generation