Package to compare high-dimensional Bayesian Optimization (BO) algorithms by using IOH Profiler. Implementation for the TELO paper experiments.

Bayesian optimization in PyTorch

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

An extremely fast Python package and project manager, written in Rust.

Shows some of the ways molecule generation and optimization can go wrong

BlackJAX is a Bayesian Inference library designed for ease of use, speed and modularity.

Protein-Ligand Benchmark Dataset for Free Energy Calculations

This is the official code repository for the paper FLOP: Tasks for Fitness Landscapes Of Protein wildtypes by Groth et al.

List of papers about Proteins Design using Deep Learning

Bayesian Optimization and Design of Experiments

Bayesian Illumination is an accelerated generative model for optimization of small molecules.

Simple, lightweight package for genetic algorithms on molecules

A vectorised implementation of the Debye Scattering Equation on CPU and GPU

Matrix-free linear algebra in JAX.

😎 A curated list of GitHub badges for your next project

Code for the paper "Bounce: Reliable High-Dimensional Bayesian Optimization for Combinatorial and Mixed Spaces"

SMAC3: A Versatile Bayesian Optimization Package for Hyperparameter Optimization

Full stack, modern web application template. Using FastAPI, React, SQLModel, PostgreSQL, Docker, GitHub Actions, automatic HTTPS and more.

Elegant easy-to-use neural networks + scientific computing in JAX. https://docs.kidger.site/equinox/

Benchmark framework to easily compare Bayesian optimization methods on real machine learning tasks

A Library for Gaussian Processes in Chemistry

Burn is a new comprehensive dynamic Deep Learning Framework built using Rust with extreme flexibility, compute efficiency and portability as its primary goals.

The Python error steamroller.

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

A generative model for programmable protein design

IDE style command line auto complete

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.