Results for “pymatgen”

Solve single and multi-objective optimization problems using NSGA-II/III, MOEA/D, and other evolutionary algorithms with customizable operators, constraint handling, and benchmark problems.

Analyze proteomics and metabolomics mass spectrometry data with PyOpenMS: read/write MS file formats, process spectra, detect and quantify features, identify peptides and proteins, and run end-to-end LC-MS/MS pipelines using ready-to-run scripts.

Build clinical deep-learning pipelines with PyHealth: load EHR, signal, and imaging datasets, define prediction tasks, instantiate models, train with the PyHealth Trainer, and compute clinical metrics.

Control liquid handling robots, plate readers, pumps, and other lab equipment through a unified Python interface across platforms.

Build and train graph neural networks with PyTorch Geometric, covering node/link/graph classification, message passing layers, heterogeneous graphs, and custom datasets.

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, fit, validate, and compare Bayesian models using PyMC's modern API, including hierarchical models, MCMC sampling, variational inference, posterior predictive checks, and model comparison.

Analyze whole-slide pathology images with Python: load 160+ slide formats, preprocess H&E stains, segment nuclei, construct spatial graphs, train ML models, and process multiplex immunofluorescence data (CODEX, Vectra).

Pythonic wrapper around RDKit for cheminformatics, simplifying SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, and parallel processing while returning native rdkit.Chem.Mol objects.