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:
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆71Updated last year
- ☆30Updated 2 years ago
- ☆59Updated 3 years ago
- Code for "Multi-Objective GFlowNets"☆16Updated 2 years ago
- Code for "Biological Sequence Design with GFlowNets", 2022☆74Updated 2 years ago
- ☆44Updated 2 years ago
- ☆32Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆52Updated 2 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆135Updated 3 years ago
- ☆33Updated 7 months ago
- Implementation of methods to sample from Boltzmann distributions☆20Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆80Updated 2 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Bayesian Optimisation for String Spaces☆24Updated 3 years ago
- A library of discrete objectives☆23Updated last month
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆51Updated 5 months ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Updated 2 years ago
- ☆34Updated 4 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆66Updated 4 years ago
- ☆32Updated 3 months ago
- ☆56Updated 4 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- ☆34Updated last year
- E(3) Steerable Graph Neural Network☆122Updated 2 years ago
- Code for the paper LaM-SLidE - Latent Space Modeling of Spatial Dynamical Systems via Linked Entities☆25Updated 3 months ago
- ☆23Updated last year
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆72Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆18Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago