Results for “molecular-dynamics”

Predict molecular properties, train graph neural networks, and run drug discovery workflows using DeepChem's featurizers, models, and MoleculeNet benchmarks.

Access AI-ready drug discovery datasets and benchmarks from Therapeutics Data Commons, covering ADME, toxicity, drug-target interactions, and molecular generation with standardized splits and evaluation metrics.

Process and analyze mass spectrometry data with the Matchms Python library, including importing spectra, filtering peaks, calculating similarity scores, and building reproducible analytical workflows.

Build and train graph neural networks for drug discovery, protein modeling, and molecular science using PyTorch-native tools.

Convert chemical structures (SMILES or RDKit molecules) into numerical representations for machine learning, covering 100+ featurizers including ECFP, MACCS, descriptors, and pretrained models like ChemBERTa, with support for QSAR modeling and virtual screening.

Convert chemical structures (SMILES or RDKit molecules) into numerical representations for machine learning using 100+ featurizers, including ECFP, MACCS, descriptors, and pretrained models like ChemBERTa.