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Official implementation of the paper “Limeade: Let integer molecular encoding aid”

Lightweight tools for experimental design and multi-objective optimization.

A Python package for processing molecules with RDKit in scikit-learn

A versatile Python package engineered for seamless topic modeling, topic evaluation, and topic visualization. Ideal for text analysis, natural language processing (NLP), and research in the social …

Mambular is a Python package that simplifies tabular deep learning by providing a suite of models for regression, classification, and distributional regression tasks. It includes models such as Mam…

Experimental design and (multi-objective) bayesian optimization.

Optimal experimental design of ODE and DAE systems in julia

Multiobjective black-box optimization using gradient-boosted trees

Repository for paper: "SnAKe: Bayesian Optimization with Pathwise Exploration".

Formulate trained predictors in Gurobi models

Represent trained machine learning models as Pyomo optimization formulations

Bayesian inference with probabilistic programming.

Stan development repository. The master branch contains the current release. The develop branch contains the latest stable development. See the Developer Process Wiki for details.

Bayesian optimization in PyTorch