Alternatives and similar repositories for BEE-BO

Users that are interested in BEE-BO are comparing it to the libraries listed below

• MachineLearningLifeScience / poli
  A library of discrete objectives
  ☆23Updated 2 months ago
• samuelstanton / lambo
  Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
  ☆72Updated last year
• SteshinSS / lohi_neurips2023
  Lo-Hi: Practical ML Drug Discovery Benchmark paper
  ☆12Updated 2 years ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆51Updated 3 years ago
• VincentStimper / boltzmann-generators
  Implementation of methods to sample from Boltzmann distributions
  ☆20Updated 2 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆47Updated last year
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆25Updated 3 years ago
• wenhao-gao / SynNet
  ☆94Updated 3 years ago
• juexinwang / NRI-MD
  Neural relational inference for molecular dynamics simulations
  ☆58Updated 2 years ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆103Updated 10 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆92Updated last year
• Ryan-Rhys / The-Photoswitch-Dataset
  Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…
  ☆89Updated 2 years ago
• oxpig / STRIFE
  ☆16Updated 3 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• pascalnotin / uncertainty_guided_optimization
  Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Mi…
  ☆30Updated 2 years ago
• microsoft / timewarp
  Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
  ☆57Updated last year
• compsciencelab / mdCATH
  This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…
  ☆52Updated last week
• Croydon-Brixton / pymol-remote
  Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)
  ☆34Updated 10 months ago
• aamini / chemprop
  Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…
  ☆125Updated 4 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• Jonas-Verhellen / Bayesian-Illumination
  Bayesian Illumination is an accelerated generative model for optimization of small molecules.
  ☆18Updated 6 months ago
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆54Updated 6 months ago
• learningmatter-mit / GenZProt
  ☆27Updated last year
• blackmints / InteractionNet
  ☆12Updated 5 years ago
• HeliXonProtein / proximal-exploration
  PyTorch implementation for our paper "Proximal Exploration for Model-guided Protein Sequence Design"
  ☆37Updated 2 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆61Updated last year
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆64Updated 6 months ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated 2 months ago
• noegroup / ScoreMD
  A framework for training energy-based diffusion models for sampling and energy estimation.
  ☆75Updated last month
• gscalia / chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆11Updated 5 years ago