pascalnotin / uncertainty_guided_optimizationLinks
Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Miguel Hernández-Lobato, Yarin Gal)
☆31Updated last year
Alternatives and similar repositories for uncertainty_guided_optimization
Users that are interested in uncertainty_guided_optimization are comparing it to the libraries listed below
Sorting:
- ☆29Updated 2 years ago
- ☆44Updated 2 years ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆70Updated last year
- ☆30Updated 2 years ago
- Code for "Biological Sequence Design with GFlowNets", 2022☆73Updated 2 years ago
- ☆60Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆131Updated 3 years ago
- A library of discrete objectives☆20Updated 3 weeks ago
- Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.☆56Updated 2 months ago
- Implementation of methods to sample from Boltzmann distributions☆19Updated 2 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- ☆54Updated 3 years ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆49Updated 3 months ago
- Benchmark for Biophysical Sequence Optimization Algorithms☆18Updated last month
- Bayesian Optimisation for String Spaces☆24Updated 3 years ago
- Benchmarks for Model-Based Optimization☆92Updated last year
- ☆34Updated 4 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆80Updated 2 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SEL…☆11Updated 2 years ago
- ☆34Updated 4 months ago
- ☆22Updated last week
- Comparing graph representations for molecular features prediction☆24Updated last year
- ☆33Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated last year
- Code for the paper https://arxiv.org/abs/2402.04997☆78Updated last year
- Fréchet ChemNet Distance on PyTorch☆50Updated 6 years ago
- QGFN: Controllable Greediness with Action Values - Code☆10Updated last year