Alternatives and similar repositories for uncertainty_guided_optimization

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

• nataliemaus / lolbo
  ☆29Updated 2 years ago
• samuelstanton / lambo
  Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
  ☆71Updated last year
• cambridge-mlg / weighted-retraining
  ☆44Updated 2 years ago
• vgsatorras / en_flows
  ☆59Updated 3 years ago
• MachineLearningLifeScience / poli
  A library of discrete objectives
  ☆20Updated 2 weeks ago
• MJ10 / BioSeq-GFN-AL
  Code for "Biological Sequence Design with GFlowNets", 2022
  ☆73Updated 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 2 years ago
• jarridrb / DEM
  Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.
  ☆55Updated last month
• VincentStimper / boltzmann-generators
  Implementation of methods to sample from Boltzmann distributions
  ☆19Updated 2 years ago
• LarsHoldijk / SOCTransitionPaths
  ☆28Updated 2 years ago
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆49Updated 2 months ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆23Updated 3 years ago
• andrew-cr / discrete_flow_models
  Code for the paper https://arxiv.org/abs/2402.04997
  ☆78Updated last year
• prescient-design / holo-bench
  Benchmark for Biophysical Sequence Optimization Algorithms
  ☆18Updated 2 weeks ago
• vict0rsch / faenet
  ☆34Updated 3 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆79Updated 2 years ago
• GFNOrg / multi-objective-gfn
  Code for "Multi-Objective GFlowNets"
  ☆14Updated last year
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated last year
• saleml / continuous-gfn
  ☆24Updated last year
• Dunni3 / FlowMol
  Mixed continous/categorical flow-matching model for de novo molecule generation.
  ☆107Updated this week
• sungsoo-ahn / genetic-expert-guided-learning
  ☆34Updated 4 years ago
• georgelamb19 / chempropBayes
  Bayesian MPNNs for Molecular Property Prediction
  ☆27Updated 4 years ago
• amorehead / EGNN-DGL
  An implementation of the Equivariant Graph Neural Network (EGNN) layer type for DGL-PyTorch.
  ☆15Updated 2 years ago
• brandontrabucco / design-bench
  Benchmarks for Model-Based Optimization
  ☆92Updated last year
• henrymoss / BOSS
  Bayesian Optimisation for String Spaces
  ☆24Updated 3 years ago
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆29Updated last year
• noegroup / paper_boltzmann_generators
  ☆88Updated 3 years ago
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆65Updated 4 years ago
• learningmatter-mit / GenZProt
  ☆27Updated last year