Alternatives and similar repositories for BOSS

Users that are interested in BOSS are comparing it to the libraries listed below

• samuelstanton / lambo
  Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
  ☆72Updated last year
• nataliemaus / lolbo
  ☆32Updated 3 years ago
• cambridge-mlg / weighted-retraining
  ☆44Updated 3 years ago
• risilab / Autobahn
  Repository for Autobahn: Automorphism Based Graph Neural Networks
  ☆30Updated 3 years ago
• ibm-research-tokyo / graph_grammar
  Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
  ☆39Updated 11 months ago
• aryandeshwal / LADDER
  Python implementation for Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces.
  ☆13Updated 4 years ago
• gmh14 / data_efficient_grammar
  [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
  ☆97Updated 2 years ago
• danilonumeroso / meg
  Molecular Explanation Generator
  ☆17Updated 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
• 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
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆139Updated 3 years ago
• facebookresearch / bo_pr
  Bayesian Optimization over Discrete and Mixed Spaces via Probabilistic Reparameterization
  ☆75Updated 3 years ago
• dhbrookes / CbAS
  Code for the ICML 2019 paper 'Conditioning by adaptive sampling for robust design'
  ☆37Updated 4 years ago
• MJ10 / BioSeq-GFN-AL
  Code for "Biological Sequence Design with GFlowNets", 2022
  ☆75Updated 2 years ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• Ryan-Rhys / Heteroscedastic-BO
  Heteroscedastic Bayesian Optimisation in Numpy
  ☆22Updated 2 years ago
• google-research / graph-attribution
  Codebase for Evaluating Attribution for Graph Neural Networks.
  ☆83Updated 4 years ago
• ur-whitelab / BO-ICL
  BayesOpt + LIFT
  ☆74Updated 6 months ago
• gncs / molgym
  Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  ☆127Updated 2 years ago
• samuelstanton / conformal-bayesopt
  Bayesian optimization with conformal coverage guarantees
  ☆28Updated 3 years ago
• vgsatorras / en_flows
  ☆59Updated 3 years ago
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆24Updated 2 years ago
• ulissigroup / uncertainty_benchmarking
  Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
  ☆42Updated 4 years ago
• clarafy / conformal-for-design
  ☆29Updated 3 years ago
• pfnet-research / graph-nvp
  GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
  ☆97Updated 3 years ago
• brandontrabucco / design-bench
  Benchmarks for Model-Based Optimization
  ☆96Updated last year
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆54Updated 8 months ago
• genedisco / genedisco
  GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.
  ☆40Updated 2 years ago
• facebookresearch / alebo
  Re-Examining Linear Embeddings for High-dimensional Bayesian Optimization
  ☆42Updated 4 years ago
• gbouritsas / PnC
  Official repository for the paper "Partition and Code: learning how to compress graphs" (NeurIPS'21) https://arxiv.org/abs/2107.01952
  ☆35Updated 4 years ago