Results for “pymatgen”

Solves single- and multi-objective optimization problems with NSGA-II/III, MOEA/D, and other evolutionary algorithms, including constraint handling, Pareto front analysis, and benchmark problems.

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.

Comprehensive healthcare AI toolkit for developing, testing, and deploying machine learning models with clinical data. This skill should be used when working with electronic health records (EHR), clinical prediction tasks (mortality, readmission, drug recommendation), medical coding systems (ICD, NDC, ATC), physiological signals (EEG, ECG), healthcare datasets (MIMIC-III/IV, eICU, OMOP), or implementing deep learning models for healthcare applications (RETAIN, SafeDrug, Transformer, GNN).

Creates multi-agent AI systems with AutoGen, enabling agent conversations, tool use, and group chats.

Solve single- and multi-objective optimization problems with NSGA-II/III, MOEA/D, and other evolutionary algorithms, including Pareto front analysis, constraint handling, and benchmarking on standard test problems.

Build conversational multi-agent systems with AutoGen (AG2) — define AssistantAgent and UserProxyAgent, set up GroupChat with GroupChatManager for round-robin or auto routing, enable code execution, and compose nested chats or sequential pipelines.

Comprehensive healthcare AI toolkit for developing, testing, and deploying machine learning models with clinical data. This skill should be used when working with electronic health records (EHR), clinical prediction tasks (mortality, readmission, drug recommendation), medical coding systems (ICD, NDC, ATC), physiological signals (EEG, ECG), healthcare datasets (MIMIC-III/IV, eICU, OMOP), or implementing deep learning models for healthcare applications (RETAIN, SafeDrug, Transformer, GNN).

Machine learning in Python with scikit-learn. Use for classification, regression, clustering, model evaluation, and ML pipelines.

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.

Use for writing, reviewing, debugging, testing, or diagnosing Python Bayesian models built directly with PyMC, including Model, coords/dims, Data, random variables, potentials, posterior sampling, prior/posterior predictive checks, and InferenceData output. Trigger on model geometry, shape errors, divergences, sampler choice, mutable prediction data, and probabilistic validation. Do not use for Bambi formula models, NumPyro/JAX programs, ArviZ-only analysis of existing draws, deterministic optimization, or general statistics without PyMC code.

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

Automate multi-turn adversarial conversations against LLM agents using Microsoft PyRIT, including Crescendo and Tree-of-Attacks-with-Pruning (TAP) attack chains with scorer feedback loops.

You are an expert in AG2 (formerly AutoGen), the open-source multi-agent conversation framework. You help developers build systems where multiple AI agents collaborate through structured conversations — with tool use, human-in-the-loop, code execution, group chat orchestration, and nested conversations — for complex tasks like software development, research, and data analysis.

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).

Automates hypothesis generation and testing on tabular datasets using LLMs, combining data-driven discovery with literature integration for scientific research.

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.

Bayesian modeling with PyMC. Build hierarchical models, MCMC (NUTS), variational inference, LOO/WAIC comparison, posterior checks, for probabilistic programming and inference.

PyTorch deep learning development with transformers, diffusion models, and GPU optimization.