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)
☆30Updated 2 years ago
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:
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆74Updated last year
- ☆33Updated 3 years ago
- Code for "Biological Sequence Design with GFlowNets", 2022☆77Updated 2 years ago
- ☆60Updated 3 years ago
- ☆45Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆139Updated 4 years ago
- A library of discrete objectives☆24Updated 4 months ago
- Bayesian Optimisation for String Spaces☆24Updated 4 years ago
- ☆34Updated 11 months ago
- ☆34Updated 3 years ago
- ☆37Updated last year
- E(3) Steerable Graph Neural Network☆126Updated 2 years ago
- Implementation of methods to sample from Boltzmann distributions☆20Updated 3 years ago
- Code for "Multi-Objective GFlowNets"☆17Updated 2 years ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆54Updated 10 months ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Batched Energy-Entropy acquisition for Bayesian Optimization (NeurIPS 2024)☆10Updated last year
- Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.☆68Updated 9 months ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆76Updated 2 years ago
- ☆230Updated last year
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Updated 2 years ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆187Updated 2 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Updated 3 years ago
- Benchmarks for Model-Based Optimization☆97Updated last year
- ☆18Updated last year
- Code for the paper LaM-SLidE - Latent Space Modeling of Spatial Dynamical Systems via Linked Entities☆26Updated 8 months ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆68Updated 4 years ago
- Practically and asymptotically accurate conditional sampling from diffusion generative models without conditional training☆46Updated last year
- Benchmark for Biophysical Sequence Optimization Algorithms☆20Updated 8 months ago