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
  ☆32Updated 3 years ago
• samuelstanton / lambo
  Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
  ☆72Updated last year
• vgsatorras / en_flows
  ☆59Updated 3 years ago
• cambridge-mlg / weighted-retraining
  ☆44Updated 3 years ago
• MJ10 / BioSeq-GFN-AL
  Code for "Biological Sequence Design with GFlowNets", 2022
  ☆75Updated 2 years ago
• MachineLearningLifeScience / poli
  A library of discrete objectives
  ☆23Updated 2 months 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
• vict0rsch / faenet
  ☆34Updated 9 months ago
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆81Updated 2 years ago
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆139Updated 3 years ago
• LarsHoldijk / SOCTransitionPaths
  ☆34Updated 3 years ago
• henrymoss / BOSS
  Bayesian Optimisation for String Spaces
  ☆24Updated 4 years ago
• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆184Updated last year
• ml-jku / LaM-SLidE
  Code for the paper LaM-SLidE - Latent Space Modeling of Spatial Dynamical Systems via Linked Entities
  ☆25Updated 6 months ago
• blt2114 / twisted_diffusion_sampler
  Practically and asymptotically accurate conditional sampling from diffusion generative models without conditional training
  ☆46Updated last year
• jarridrb / DEM
  Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.
  ☆67Updated 7 months ago
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆67Updated 4 years ago
• noegroup / EDMnets
  parameterizing valid Euclidean distance matrices (EDMs) via neural networks
  ☆19Updated 6 years ago
• transferable-samplers / transferable-samplers
  A repo for transferable sampling of molecular systems
  ☆33Updated last week
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆24Updated 2 years ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆24Updated 3 years ago
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆54Updated 8 months ago
• andrew-cr / jump-diffusion
  ☆37Updated last year
• futianfan / reinforced-genetic-algorithm
  Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
  ☆76Updated 2 years ago
• georgelamb19 / chempropBayes
  Bayesian MPNNs for Molecular Property Prediction
  ☆29Updated 4 years ago
• insilicomedicine / fcd_torch
  Fréchet ChemNet Distance on PyTorch
  ☆53Updated 6 years ago
• mouthful / ClofNet
  ☆26Updated last year
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆47Updated last year
• RobDHess / Steerable-E3-GNN
  E(3) Steerable Graph Neural Network
  ☆124Updated 2 years ago