cambridge-mlg / weighted-retrainingLinks
☆44Updated 2 years ago
Alternatives and similar repositories for weighted-retraining
Users that are interested in weighted-retraining are comparing it to the libraries listed below
Sorting:
- Bayesian Optimisation for String Spaces☆24Updated 3 years ago
- ☆32Updated 2 years ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆71Updated last year
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆138Updated 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
- ☆34Updated 4 years ago
- Python implementation for Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces.☆13Updated 3 years ago
- Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Mi…☆31Updated 2 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆97Updated 2 years ago
- ☆59Updated 3 years ago
- ☆33Updated 7 months ago
- Benchmarks for Model-Based Optimization☆95Updated last year
- ☆57Updated 4 years ago
- E(3) Steerable Graph Neural Network☆122Updated 2 years ago
- Baselines for Model-Based Optimization☆53Updated 3 years ago
- Code for "Biological Sequence Design with GFlowNets", 2022☆74Updated 2 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Updated 2 years ago
- Flow Annealed Importance Sampling Bootstrap (FAB). ICLR 2023.☆65Updated last year
- Batch Multi-Fidelity Bayesian Optimization with Deep Auto-Regressive Networks☆12Updated 3 years ago
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆57Updated last year
- [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".☆63Updated last year
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆52Updated 6 months ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆97Updated 3 years ago
- ☆18Updated last year
- Code for "Multi-Objective GFlowNets"☆16Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Updated 2 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- ☆34Updated last year
- Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.☆62Updated 5 months ago
- Heteroscedastic Bayesian Optimisation in Numpy☆23Updated 2 years ago