Stars
Repository to track versions of concrete strength data, models, and active learning proposals.
Implementation of the deep learning model with inference pipeline 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…
GenAI 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
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
A community-curated list of resources related to self-driving labs which combine hardware automation and artificial intelligence to accelerate scientific discovery.
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.
Bayesian optimization in PyTorch
DFT-FE: Real-space DFT calculations using Finite Elements
SchNetPack - Deep Neural Networks for Atomistic Systems
Data, in citable form, produced by the Coudert research group