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
• cambridge-mlg / weighted-retraining
  ☆44Updated 2 years ago
• samuelstanton / lambo
  Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
  ☆70Updated last year
• LarsHoldijk / SOCTransitionPaths
  ☆30Updated 2 years ago
• MJ10 / BioSeq-GFN-AL
  Code for "Biological Sequence Design with GFlowNets", 2022
  ☆73Updated 2 years ago
• vgsatorras / en_flows
  ☆60Updated 3 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
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆131Updated 3 years ago
• MachineLearningLifeScience / poli
  A library of discrete objectives
  ☆20Updated 3 weeks ago
• jarridrb / DEM
  Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.
  ☆56Updated 2 months ago
• VincentStimper / boltzmann-generators
  Implementation of methods to sample from Boltzmann distributions
  ☆19Updated 2 years ago
• georgelamb19 / chempropBayes
  Bayesian MPNNs for Molecular Property Prediction
  ☆27Updated 4 years ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆24Updated 3 years ago
• DeepGraphLearning / GraphAF
  ☆54Updated 3 years ago
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆49Updated 3 months ago
• prescient-design / holo-bench
  Benchmark for Biophysical Sequence Optimization Algorithms
  ☆18Updated last month
• henrymoss / BOSS
  Bayesian Optimisation for String Spaces
  ☆24Updated 3 years ago
• brandontrabucco / design-bench
  Benchmarks for Model-Based Optimization
  ☆92Updated last year
• sungsoo-ahn / genetic-expert-guided-learning
  ☆34Updated 4 years ago
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆80Updated 2 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
• jcathalina / Rxitect
  A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SEL…
  ☆11Updated 2 years ago
• vict0rsch / faenet
  ☆34Updated 4 months ago
• martaskrt / fkc-diffusion
  ☆22Updated last week
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆24Updated last year
• andrew-cr / jump-diffusion
  ☆33Updated last year
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆29Updated last year
• andrew-cr / discrete_flow_models
  Code for the paper https://arxiv.org/abs/2402.04997
  ☆78Updated last year
• insilicomedicine / fcd_torch
  Fréchet ChemNet Distance on PyTorch
  ☆50Updated 6 years ago
• yunglau / QGFN
  QGFN: Controllable Greediness with Action Values - Code
  ☆10Updated last year