Cython interface for the interior point optimizer Ipopt

Pure-Rust port of Ipopt (NLP/IPM solver)

Train, fine-tune, and manipulate machine learning models for atomistic systems

Repository to track versions of concrete strength data, models, and active learning proposals.

Implementation of the sap-rpt-1-oss deep learning model with inference pipeline as described in the paper "ConTextTab: A Semantics-Aware Tabular In-Context Learner".

Code for paper Experimenting, Fast and Slow Bayesian Optimization of Long-term Outcomes with Online Experiments

Flexible and accessible design of experiments in Python. Provides industry with an easy package to create designs based with limited expert knowledge. Provides researchers with the ability to easil…

AI Agent Framework, the Pydantic way

A highly efficient implementation of Gaussian Processes in PyTorch

A FastAPI based application that can be used to generate candidates via https using BoFire.

A FastAPI based application that can be used to validate jsons against BoFire data models.

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

A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.

A Python utility for the processing and quantification of chromatography data

Codes for computing the Frechet Kernel

Experimental design and (multi-objective) bayesian optimization.

A DSL for data-driven computational pipelines

Turning SymPy expressions into PyTorch modules.

Python 3.8+ toolbox for submitting jobs to Slurm

Code related to publication titled: Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

Python library for explainable Bayesian Anomaly Detection

implementation of Cyclic Boosting machine learning algorithms

A Library for Gaussian Processes in Chemistry

Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive…

An interactive structure/property explorer for materials and molecules

Lightweight tools for experimental design and multi-objective optimization.

Benchmarking

Bayesian optimization in PyTorch

DFT-FE: Real-space DFT calculations using Finite Elements