Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Miguel Hernández-Lobato, Yarin Gal)
☆30Oct 5, 2023Updated 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Notas del curso de Simulación☆13Feb 3, 2026Updated 6 months ago
- Python implementation for Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces.☆13Nov 30, 2021Updated 4 years ago
- Python implementation of the supervised graph prediction method proposed in http://arxiv.org/abs/2202.03813 using PyTorch library and POT…☆15Feb 25, 2022Updated 4 years ago
- Trying to train LoRAs for ESM-2☆13Aug 6, 2023Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Python library for variational inference with normalizing flow and annealing☆15Mar 13, 2025Updated last year
- ☆45Oct 30, 2022Updated 3 years ago
- This repository is for the paper "A generative nonparametric Bayesian model for whole genomes"☆16Jun 7, 2023Updated 3 years ago
- ☆28Mar 3, 2024Updated 2 years ago
- ☆12Aug 13, 2022Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- ☆13Oct 6, 2024Updated last year
- Molecule SMILES generation with GAN and Reinforcement Learning (Training Language GAN from scratch)☆12Sep 12, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Official Implementation of "Doubly Mixed-Effects Gaussian Process Regression" (Jun Ho Yoon, Daniel P. Jeong, Seyoung Kim) (AISTATS 2022, …☆12Jul 13, 2022Updated 4 years ago
- Official Code for Guided Trajectory Generation with Diffusion Models for Offline Model-based Optimization (NIPS 2024)☆23Aug 15, 2024Updated last year
- Graph matching and clustering by comparing heat kernels via optimal transport.☆26Dec 8, 2022Updated 3 years ago
- ☆14May 11, 2025Updated last year
- This is the official code repository for the paper FLOP: Tasks for Fitness Landscapes Of Protein wildtypes by Groth et al.☆23Jun 26, 2023Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆212Jun 15, 2024Updated 2 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated 2 years ago
- Fitness landscape exploration sandbox for biological sequence design.☆175Feb 16, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- the analysis script for PrismNet☆10May 17, 2020Updated 6 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Jan 13, 2025Updated last year
- NeurIPS 2022: Tree Mover’s Distance: Bridging Graph Metrics and Stability of Graph Neural Networks☆37Aug 4, 2023Updated 3 years ago
- ☆23May 5, 2023Updated 3 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆36Nov 14, 2024Updated last year
- [ICML'21] Think Global and Act Local: Bayesian Optimisation for Categorical and Mixed Search Spaces☆35Feb 3, 2023Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆61Mar 25, 2024Updated 2 years ago
- ☆10Sep 9, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Official adversarial mixup resynthesis repository☆35Feb 14, 2020Updated 6 years ago
- Deep learning and spectral embedding for graph partitioning☆14May 13, 2022Updated 4 years ago
- Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy St…☆12Feb 24, 2020Updated 6 years ago
- A short introduction to Conformal Prediction methods, with a few examples for classification and regression from the Astrophysical domain…☆14Jul 2, 2024Updated 2 years ago
- A collection of tasks to probe the effectiveness of protein sequence representations in modeling aspects of protein design☆137Apr 23, 2026Updated 3 months ago
- A silly and weirdly useful experiment where I attempt to encode one bit of information with a VAE☆11Dec 31, 2016Updated 9 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago